Metabolite Acetylbenzocaine

Name

Acetylbenzocaine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 207.229
Monoisotopic: 207.089543283

Chemical Formula

C₁₁H₁₃NO₃

InChI Key

NHLOBHNRBWKNIO-UHFFFAOYSA-N

InChI

InChI=1S/C11H13NO3/c1-3-15-11(14)9-4-6-10(7-5-9)12-8(2)13/h4-7H,3H2,1-2H3,(H,12,13)

IUPAC Name

ethyl 4-acetamidobenzoate

SMILES

CCOC(=O)C1=CC=C(NC(C)=O)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0690000000-516a8dde3df5eed6d2d8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-056r-0930000000-a249e29e6ea8bebefd68
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0900000000-c11f7fe34be357e30154
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0btc-7920000000-90b87ab678a8bd6857aa
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0900000000-1292e63da2e2bed16366
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-02tc-4900000000-c52b4f1710162afd26e4

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	158.0635468	predicted	DarkChem Lite v0.1.0
[M-H]-	148.14897	predicted	DeepCCS 1.0 (2019)
[M+H]+	158.9020468	predicted	DarkChem Lite v0.1.0
[M+H]+	150.50697	predicted	DeepCCS 1.0 (2019)
[M+Na]+	158.2950468	predicted	DarkChem Lite v0.1.0
[M+Na]+	156.7465	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties