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

155
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 139.8
[M+Na]+ 199.04780 150.3
[M-H]- 175.05130 142.2
[M+NH4]+ 194.09240 157.2
[M+K]+ 215.02174 147.6
[M+H-H2O]+ 159.05584 128.0
[M+HCOO]- 221.05678 159.2
[M+CH3COO]- 235.07243 194.0
[M+Na-2H]- 197.03325 142.7
[M]+ 176.05803 133.6
[M]- 176.05913 133.6
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