CID 53853065

103095-32-5

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

CCC1=C(C=C(C=C1)N)C(=O)OC

InChI

InChI=1S/C10H13NO2/c1-3-7-4-5-8(11)6-9(7)10(12)13-2/h4-6H,3,11H2,1-2H3

InChIKey

GREUJKUNTASZMM-UHFFFAOYSA-N

Compound name

methyl 5-amino-2-ethylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 179.09464 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe