CID 3532623

4-amidinobenzoic acid hydrochloride

Structural Information

Molecular Formula
C8H8N2O2
SMILES
C1=CC(=CC=C1C(=N)N)C(=O)O
InChI
InChI=1S/C8H8N2O2/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H3,9,10)(H,11,12)
InChIKey
OPMDVIDBSGETBB-UHFFFAOYSA-N
Compound name
4-carbamimidoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

222
Patents

164.05858 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.06586 132.8
[M+Na]+ 187.04780 139.4
[M-H]- 163.05130 135.0
[M+NH4]+ 182.09240 151.6
[M+K]+ 203.02174 137.2
[M+H-H2O]+ 147.05584 126.9
[M+HCOO]- 209.05678 156.4
[M+CH3COO]- 223.07243 180.2
[M+Na-2H]- 185.03325 137.2
[M]+ 164.05803 128.4
[M]- 164.05913 128.4
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