CID 159772

4-guanidinobenzoic acid

Structural Information

Molecular Formula
C8H9N3O2
SMILES
C1=CC(=CC=C1C(=O)O)N=C(N)N
InChI
InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)
InChIKey
SXTSBZBQQRIYCU-UHFFFAOYSA-N
Compound name
4-(diaminomethylideneamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

21
References

1553
Patents

179.06947 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.076746 136.6
[M+Na]+ 202.058688 142.8
[M-H]- 178.062194 139.6
[M+NH4]+ 197.103293 154.9
[M+K]+ 218.032628 141.2
[M+H-H2O]+ 162.066730 129.9
[M+HCOO]- 224.067671 162.1
[M+CH3COO]- 238.083321 186.8
[M+Na-2H]- 200.044136 140.8
[M]+ 179.06892142 132.3
[M]- 179.07001858 132.3
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