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 176.6
[M+Na]+ 308.07156 185.9
[M-H]- 284.07506 182.2
[M+NH4]+ 303.11616 190.7
[M+K]+ 324.04550 179.9
[M+H-H2O]+ 268.07960 162.8
[M+HCOO]- 330.08054 190.1
[M+CH3COO]- 344.09619 207.2
[M+Na-2H]- 306.05701 178.9
[M]+ 285.08179 173.4
[M]- 285.08289 173.4
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.