CID 20254671

80430-22-4

Structural Information

Molecular Formula

C₉H₁₁NO₅S

SMILES

COC(=O)C1=C(C=CC(=C1)N)OS(=O)(=O)C

InChI

InChI=1S/C9H11NO5S/c1-14-9(11)7-5-6(10)3-4-8(7)15-16(2,12)13/h3-5H,10H2,1-2H3

InChIKey

AFAXOMKIWYLNSJ-UHFFFAOYSA-N

Compound name

methyl 5-amino-2-methylsulfonyloxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 245.0358 Da
Monoisotopic Mass: 1.7
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]+	246.043076	149.0
[M+Na]+	268.025018	157.5
[M-H]-	244.028524	152.8
[M+NH4]+	263.069623	166.3
[M+K]+	283.998958	155.8
[M+H-H2O]+	228.033060	142.9
[M+HCOO]-	290.034001	167.5
[M+CH3COO]-	304.049651	190.2
[M+Na-2H]-	266.010466	152.0
[M]+	245.03525142	153.8
[M]-	245.03634858	153.8

Literature stripe

literature stripe

Patent stripe

patents stripe