CID 506071

3-guanidinobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

155
Patents

179.06947 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.07675 136.6
[M+Na]+ 202.05869 142.8
[M-H]- 178.06219 139.6
[M+NH4]+ 197.10329 154.9
[M+K]+ 218.03263 141.2
[M+H-H2O]+ 162.06673 129.9
[M+HCOO]- 224.06767 162.1
[M+CH3COO]- 238.08332 186.8
[M+Na-2H]- 200.04414 140.8
[M]+ 179.06892 132.3
[M]- 179.07002 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.