CID 129937976

4-methanesulfonyl-3,5-dimethylaniline

Structural Information

Molecular Formula
C9H13NO2S
SMILES
CC1=CC(=CC(=C1S(=O)(=O)C)C)N
InChI
InChI=1S/C9H13NO2S/c1-6-4-8(10)5-7(2)9(6)13(3,11)12/h4-5H,10H2,1-3H3
InChIKey
GKMSPJYIVZOXON-UHFFFAOYSA-N
Compound name
3,5-dimethyl-4-methylsulfonylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

199.0667 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.073976 139.7
[M+Na]+ 222.055918 149.7
[M-H]- 198.059424 144.0
[M+NH4]+ 217.100523 159.7
[M+K]+ 238.029858 146.5
[M+H-H2O]+ 182.063960 134.5
[M+HCOO]- 244.064901 158.4
[M+CH3COO]- 258.080551 185.6
[M+Na-2H]- 220.041366 142.6
[M]+ 199.06615142 142.0
[M]- 199.06724858 142.0
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

No patent data available for this compound.