CID 337778

Methyl 3-amino-4-methylbenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

734
Patents

165.07898 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.08626 133.9
[M+Na]+ 188.06820 145.9
[M+NH4]+ 183.11280 142.0
[M+K]+ 204.04214 140.6
[M-H]- 164.07170 136.0
[M+Na-2H]- 186.05365 140.1
[M]+ 165.07843 136.0
[M]- 165.07953 136.0
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

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