CID 25156987

2-amino-5-cyano-3-methylbenzoic acid

Structural Information

Molecular Formula
C9H8N2O2
SMILES
CC1=CC(=CC(=C1N)C(=O)O)C#N
InChI
InChI=1S/C9H8N2O2/c1-5-2-6(4-10)3-7(8(5)11)9(12)13/h2-3H,11H2,1H3,(H,12,13)
InChIKey
FYPIIMYXBCWBPQ-UHFFFAOYSA-N
Compound name
2-amino-5-cyano-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

144
Patents

176.05858 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.06586 137.8
[M+Na]+ 199.04780 148.6
[M+NH4]+ 194.09240 141.6
[M+K]+ 215.02174 141.0
[M-H]- 175.05130 131.8
[M+Na-2H]- 197.03325 140.3
[M]+ 176.05803 136.6
[M]- 176.05913 136.6
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