CID 428029

3-(methylsulphonyl)aniline

Structural Information

Molecular Formula
C7H9NO2S
SMILES
CS(=O)(=O)C1=CC=CC(=C1)N
InChI
InChI=1S/C7H9NO2S/c1-11(9,10)7-4-2-3-6(8)5-7/h2-5H,8H2,1H3
InChIKey
MBNPJRQKQLLRIS-UHFFFAOYSA-N
Compound name
3-methylsulfonylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1499
Patents

171.0354 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.042676 132.0
[M+Na]+ 194.024618 141.2
[M-H]- 170.028124 136.0
[M+NH4]+ 189.069223 152.6
[M+K]+ 209.998558 138.4
[M+H-H2O]+ 154.032660 126.7
[M+HCOO]- 216.033601 151.4
[M+CH3COO]- 230.049251 177.1
[M+Na-2H]- 192.010066 137.1
[M]+ 171.03485142 132.8
[M]- 171.03594858 132.8
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