Metabolite 4-Chlorophenylbiguanide

Name

4-Chlorophenylbiguanide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

61UQ98597T

CAS number

Not Available

Weight

Average: 211.65
Monoisotopic: 211.062473

Chemical Formula

C₈H₁₀ClN₅

InChI Key

HTYFFCPFVMJTKM-UHFFFAOYSA-N

InChI

InChI=1S/C8H10ClN5/c9-5-1-3-6(4-2-5)13-8(12)14-7(10)11/h1-4H,(H6,10,11,12,13,14)

IUPAC Name

1-carbamimidamido-N-(4-chlorophenyl)methanimidamide

SMILES

NC(=N)NC(=N)NC1=CC=C(Cl)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-3090000000-bef8d6a96e6be1c6d4b2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9100000000-a5832de51c95e127f2b9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-016r-0900000000-d491090fafa2a8ff6655
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f6x-9500000000-9d48f509e4275f038015
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9100000000-43b4a28806bfaff4352c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9100000000-8f441484c09dd57312ca

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	145.93555	predicted	DeepCCS 1.0 (2019)
[M+H]+	148.29355	predicted	DeepCCS 1.0 (2019)
[M+Na]+	155.77667	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties