CID 282796

Ethyl 4-amino-3-methylbenzoate

Structural Information

Molecular Formula
C10H13NO2
SMILES
CCOC(=O)C1=CC(=C(C=C1)N)C
InChI
InChI=1S/C10H13NO2/c1-3-13-10(12)8-4-5-9(11)7(2)6-8/h4-6H,3,11H2,1-2H3
InChIKey
JUKRQDBAJXYXIR-UHFFFAOYSA-N
Compound name
ethyl 4-amino-3-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

162
Patents

179.09464 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.10192 138.0
[M+Na]+ 202.08386 146.1
[M-H]- 178.08736 141.8
[M+NH4]+ 197.12846 158.1
[M+K]+ 218.05780 144.5
[M+H-H2O]+ 162.09190 132.3
[M+HCOO]- 224.09284 162.4
[M+CH3COO]- 238.10849 184.2
[M+Na-2H]- 200.06931 142.3
[M]+ 179.09409 138.8
[M]- 179.09519 138.8
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