CID 78101

2-amino-3-methylbenzoic acid

Structural Information

Molecular Formula
C8H9NO2
SMILES
CC1=C(C(=CC=C1)C(=O)O)N
InChI
InChI=1S/C8H9NO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)
InChIKey
WNAJXPYVTFYEST-UHFFFAOYSA-N
Compound name
2-amino-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

5495
Patents

151.06332 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.07060 129.7
[M+Na]+ 174.05254 141.3
[M+NH4]+ 169.09714 137.6
[M+K]+ 190.02648 136.6
[M-H]- 150.05604 131.4
[M+Na-2H]- 172.03799 135.5
[M]+ 151.06277 131.6
[M]- 151.06387 131.6
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