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

32
Patents

178.03784 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.04512 139.5
[M+Na]+ 201.02706 149.8
[M-H]- 177.03056 140.8
[M+NH4]+ 196.07166 156.0
[M+K]+ 217.00100 147.2
[M+H-H2O]+ 161.03510 127.9
[M+HCOO]- 223.03604 158.0
[M+CH3COO]- 237.05169 191.2
[M+Na-2H]- 199.01251 142.4
[M]+ 178.03729 132.5
[M]- 178.03839 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