CID 44630459

2-(phenylsulfonylmethyl)benzonitrile

Structural Information

Molecular Formula
C14H11NO2S
SMILES
C1=CC=C(C=C1)S(=O)(=O)CC2=CC=CC=C2C#N
InChI
InChI=1S/C14H11NO2S/c15-10-12-6-4-5-7-13(12)11-18(16,17)14-8-2-1-3-9-14/h1-9H,11H2
InChIKey
MDVRSLRSVHAHNX-UHFFFAOYSA-N
Compound name
2-(benzenesulfonylmethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

257.05106 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.05834 167.7
[M+Na]+ 280.04028 178.9
[M-H]- 256.04378 174.1
[M+NH4]+ 275.08488 183.3
[M+K]+ 296.01422 173.0
[M+H-H2O]+ 240.04832 154.5
[M+HCOO]- 302.04926 182.7
[M+CH3COO]- 316.06491 202.2
[M+Na-2H]- 278.02573 171.3
[M]+ 257.05051 164.8
[M]- 257.05161 164.8
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