CID 7126

O-anisidinomethanesulfonic acid

Structural Information

Molecular Formula

C₈H₁₁NO₄S

SMILES

COC1=CC=CC=C1NCS(=O)(=O)O

InChI

InChI=1S/C8H11NO4S/c1-13-8-5-3-2-4-7(8)9-6-14(10,11)12/h2-5,9H,6H2,1H3,(H,10,11,12)

InChIKey

WJORFFDFYBZRJH-UHFFFAOYSA-N

Compound name

(2-methoxyanilino)methanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 110
Patents: 217.04088 Da
Monoisotopic Mass: 1.2
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]+	218.048156	142.7
[M+Na]+	240.030098	150.6
[M-H]-	216.033604	145.4
[M+NH4]+	235.074703	160.7
[M+K]+	256.004038	148.0
[M+H-H2O]+	200.038140	136.9
[M+HCOO]-	262.039081	161.4
[M+CH3COO]-	276.054731	182.5
[M+Na-2H]-	238.015546	148.3
[M]+	217.04033142	145.9
[M]-	217.04142858	145.9

Literature stripe

literature stripe

Patent stripe

patents stripe