CID 53980308

861315-62-0

Structural Information

Molecular Formula

C₉H₁₁NO₃

SMILES

CC1=CC(=CC(=C1O)N)C(=O)OC

InChI

InChI=1S/C9H11NO3/c1-5-3-6(9(12)13-2)4-7(10)8(5)11/h3-4,11H,10H2,1-2H3

InChIKey

JXUSYVMEOHYQAL-UHFFFAOYSA-N

Compound name

methyl 3-amino-4-hydroxy-5-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 181.0739 Da
Monoisotopic Mass: 1.1
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]+	182.081176	136.5
[M+Na]+	204.063118	145.5
[M-H]-	180.066624	139.4
[M+NH4]+	199.107723	156.0
[M+K]+	220.037058	143.8
[M+H-H2O]+	164.071160	131.2
[M+HCOO]-	226.072101	159.9
[M+CH3COO]-	240.087751	182.0
[M+Na-2H]-	202.048566	140.1
[M]+	181.07335142	136.9
[M]-	181.07444858	136.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe