CID 3038776

41932-79-0

Structural Information

Molecular Formula
C16H15NO2S
SMILES
C1=CC=C(C=C1)C(CCS(=O)(=O)C2=CC=CC=C2)C#N
InChI
InChI=1S/C16H15NO2S/c17-13-15(14-7-3-1-4-8-14)11-12-20(18,19)16-9-5-2-6-10-16/h1-10,15H,11-12H2
InChIKey
VWVXUOFEHOYMIQ-UHFFFAOYSA-N
Compound name
4-(benzenesulfonyl)-2-phenylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.08234 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.08962 163.1
[M+Na]+ 308.07156 175.4
[M+NH4]+ 303.11616 167.7
[M+K]+ 324.04550 163.8
[M-H]- 284.07506 159.2
[M+Na-2H]- 306.05701 168.9
[M]+ 285.08179 163.4
[M]- 285.08289 163.4
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.