CID 4780

Phenylbiguanide

Structural Information

Molecular Formula

C₈H₁₁N₅

SMILES

C1=CC=C(C=C1)N=C(N)N=C(N)N

InChI

InChI=1S/C8H11N5/c9-7(10)13-8(11)12-6-4-2-1-3-5-6/h1-5H,(H6,9,10,11,12,13)

InChIKey

CUQCMXFWIMOWRP-UHFFFAOYSA-N

Compound name

1-(diaminomethylidene)-2-phenylguanidine

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 337
References: 4310
Patents: 177.10144 Da
Monoisotopic Mass: 0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	178.108716	136.9
[M+Na]+	200.090658	141.7
[M-H]-	176.094164	141.9
[M+NH4]+	195.135263	155.7
[M+K]+	216.064598	140.7
[M+H-H2O]+	160.098700	129.1
[M+HCOO]-	222.099641	166.3
[M+CH3COO]-	236.115291	194.8
[M+Na-2H]-	198.076106	142.5
[M]+	177.10089142	130.6
[M]-	177.10198858	130.6

Literature stripe

literature stripe

Patent stripe

patents stripe