CID 3801025

3-amino-2-methylbenzoic acid methyl ester

Structural Information

Molecular Formula
C9H11NO2
SMILES
CC1=C(C=CC=C1N)C(=O)OC
InChI
InChI=1S/C9H11NO2/c1-6-7(9(11)12-2)4-3-5-8(6)10/h3-5H,10H2,1-2H3
InChIKey
ZOOQFAUFPWXUMI-UHFFFAOYSA-N
Compound name
methyl 3-amino-2-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

444
Patents

165.07898 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.08626 133.3
[M+Na]+ 188.06820 141.9
[M-H]- 164.07170 137.3
[M+NH4]+ 183.11280 153.9
[M+K]+ 204.04214 140.5
[M+H-H2O]+ 148.07624 127.8
[M+HCOO]- 210.07718 158.0
[M+CH3COO]- 224.09283 181.1
[M+Na-2H]- 186.05365 138.1
[M]+ 165.07843 133.7
[M]- 165.07953 133.7
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