CID 66887

Methanesulfonic acid, [(3-methylphenyl)amino]-

Structural Information

Molecular Formula

C₈H₁₁NO₃S

SMILES

CC1=CC(=CC=C1)NCS(=O)(=O)O

InChI

InChI=1S/C8H11NO3S/c1-7-3-2-4-8(5-7)9-6-13(10,11)12/h2-5,9H,6H2,1H3,(H,10,11,12)

InChIKey

GKLLAQQMVKEFPV-UHFFFAOYSA-N

Compound name

(3-methylanilino)methanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 90
Patents: 201.04596 Da
Monoisotopic Mass: 1.3
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]+	202.053236	139.7
[M+Na]+	224.035178	147.8
[M-H]-	200.038684	142.4
[M+NH4]+	219.079783	158.4
[M+K]+	240.009118	144.6
[M+H-H2O]+	184.043220	134.1
[M+HCOO]-	246.044161	158.1
[M+CH3COO]-	260.059811	180.4
[M+Na-2H]-	222.020626	145.1
[M]+	201.04541142	141.4
[M]-	201.04650858	141.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe