CID 825918

4-methanesulfonyl-3-methylaniline

Structural Information

Molecular Formula
C8H11NO2S
SMILES
CC1=C(C=CC(=C1)N)S(=O)(=O)C
InChI
InChI=1S/C8H11NO2S/c1-6-5-7(9)3-4-8(6)12(2,10)11/h3-5H,9H2,1-2H3
InChIKey
XJSGKXZRGAIREF-UHFFFAOYSA-N
Compound name
3-methyl-4-methylsulfonylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

45
Patents

185.05106 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.05834 135.9
[M+Na]+ 208.04028 145.5
[M-H]- 184.04378 140.0
[M+NH4]+ 203.08488 156.2
[M+K]+ 224.01422 142.5
[M+H-H2O]+ 168.04832 130.6
[M+HCOO]- 230.04926 155.0
[M+CH3COO]- 244.06491 181.3
[M+Na-2H]- 206.02573 139.9
[M]+ 185.05051 137.5
[M]- 185.05161 137.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe