CID 12565197

4-amino-5-cyano-2-hydroxybenzoic acid

Structural Information

Molecular Formula
C8H6N2O3
SMILES
C1=C(C(=CC(=C1C(=O)O)O)N)C#N
InChI
InChI=1S/C8H6N2O3/c9-3-4-1-5(8(12)13)7(11)2-6(4)10/h1-2,11H,10H2,(H,12,13)
InChIKey
IEBSIOLXESUWCZ-UHFFFAOYSA-N
Compound name
4-amino-5-cyano-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

178.03784 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.045116 139.5
[M+Na]+ 201.027058 149.8
[M-H]- 177.030564 140.8
[M+NH4]+ 196.071663 156.0
[M+K]+ 217.000998 147.2
[M+H-H2O]+ 161.035100 127.9
[M+HCOO]- 223.036041 158.0
[M+CH3COO]- 237.051691 191.2
[M+Na-2H]- 199.012506 142.4
[M]+ 178.03729142 132.5
[M]- 178.03838858 132.5
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

patents stripe