CID 82077

Phenylsulphonylacetonitrile

Structural Information

Molecular Formula
C8H7NO2S
SMILES
C1=CC=C(C=C1)S(=O)(=O)CC#N
InChI
InChI=1S/C8H7NO2S/c9-6-7-12(10,11)8-4-2-1-3-5-8/h1-5H,7H2
InChIKey
ZFCFFNGBCVAUDE-UHFFFAOYSA-N
Compound name
2-(benzenesulfonyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

747
Patents

181.01974 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.027016 144.3
[M+Na]+ 204.008958 155.3
[M-H]- 180.012464 148.6
[M+NH4]+ 199.053563 162.8
[M+K]+ 219.982898 152.3
[M+H-H2O]+ 164.017000 132.5
[M+HCOO]- 226.017941 159.8
[M+CH3COO]- 240.033591 188.8
[M+Na-2H]- 201.994406 149.2
[M]+ 181.01919142 141.6
[M]- 181.02028858 141.6
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