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

4410
Patents

177.10144 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.10872 136.9
[M+Na]+ 200.09066 141.7
[M-H]- 176.09416 141.9
[M+NH4]+ 195.13526 155.7
[M+K]+ 216.06460 140.7
[M+H-H2O]+ 160.09870 129.1
[M+HCOO]- 222.09964 166.3
[M+CH3COO]- 236.11529 194.8
[M+Na-2H]- 198.07611 142.5
[M]+ 177.10089 130.6
[M]- 177.10199 130.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe