CID 275774

2-amino-3,6-dimethylbenzoic acid

Structural Information

Molecular Formula
C9H11NO2
SMILES
CC1=C(C(=C(C=C1)C)N)C(=O)O
InChI
InChI=1S/C9H11NO2/c1-5-3-4-6(2)8(10)7(5)9(11)12/h3-4H,10H2,1-2H3,(H,11,12)
InChIKey
PFKMPZBEUUAELA-UHFFFAOYSA-N
Compound name
2-amino-3,6-dimethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

165.07898 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.08626 133.3
[M+Na]+ 188.06820 142.3
[M-H]- 164.07170 136.2
[M+NH4]+ 183.11280 153.4
[M+K]+ 204.04214 140.1
[M+H-H2O]+ 148.07624 128.2
[M+HCOO]- 210.07718 156.4
[M+CH3COO]- 224.09283 180.5
[M+Na-2H]- 186.05365 136.9
[M]+ 165.07843 132.3
[M]- 165.07953 132.3
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