CID 76059

2815-50-1

Structural Information

Molecular Formula
C14H15NO3S
SMILES
COC1=C(C=C(C=C1)S(=O)(=O)CC2=CC=CC=C2)N
InChI
InChI=1S/C14H15NO3S/c1-18-14-8-7-12(9-13(14)15)19(16,17)10-11-5-3-2-4-6-11/h2-9H,10,15H2,1H3
InChIKey
XTTHAADPPZNOBT-UHFFFAOYSA-N
Compound name
5-benzylsulfonyl-2-methoxyaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

167
Patents

277.07727 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.084546 160.9
[M+Na]+ 300.066488 169.3
[M-H]- 276.069994 167.6
[M+NH4]+ 295.111093 177.0
[M+K]+ 316.040428 164.8
[M+H-H2O]+ 260.074530 153.7
[M+HCOO]- 322.075471 179.9
[M+CH3COO]- 336.091121 197.3
[M+Na-2H]- 298.051936 164.9
[M]+ 277.07672142 163.6
[M]- 277.07781858 163.6
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