CID 78735

5035-82-5

Structural Information

Molecular Formula

C₁₁H₁₅NO₅

SMILES

COC1=C(C(=C(C(=C1)C(=O)OC)N)OC)OC

InChI

InChI=1S/C11H15NO5/c1-14-7-5-6(11(13)17-4)8(12)10(16-3)9(7)15-2/h5H,12H2,1-4H3

InChIKey

UPVUQELOASQBMY-UHFFFAOYSA-N

Compound name

methyl 2-amino-3,4,5-trimethoxybenzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 129
Patents: 241.09502 Da
Monoisotopic Mass: 1.6
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]+	242.102296	149.9
[M+Na]+	264.084238	159.0
[M-H]-	240.087744	154.1
[M+NH4]+	259.128843	167.8
[M+K]+	280.058178	159.1
[M+H-H2O]+	224.092280	143.6
[M+HCOO]-	286.093221	174.5
[M+CH3COO]-	300.108871	196.2
[M+Na-2H]-	262.069686	152.5
[M]+	241.09447142	156.2
[M]-	241.09556858	156.2

Literature stripe

literature stripe

Patent stripe

patents stripe