CID 18446118

2-methanesulfonyl-3-methylaniline

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

185.05106 Da
Monoisotopic Mass

1.4
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

No literature data available for this compound.

Patent stripe

patents stripe