CID 735829

2-(4-chlorobenzenesulfonyl)acetonitrile

Structural Information

Molecular Formula
C8H6ClNO2S
SMILES
C1=CC(=CC=C1S(=O)(=O)CC#N)Cl
InChI
InChI=1S/C8H6ClNO2S/c9-7-1-3-8(4-2-7)13(11,12)6-5-10/h1-4H,6H2
InChIKey
HAQGVGPNKGGSMK-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)sulfonylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

123
Patents

214.98077 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.988046 149.2
[M+Na]+ 237.969988 161.7
[M-H]- 213.973494 154.0
[M+NH4]+ 233.014593 167.7
[M+K]+ 253.943928 157.1
[M+H-H2O]+ 197.978030 138.6
[M+HCOO]- 259.978971 160.7
[M+CH3COO]- 273.994621 193.2
[M+Na-2H]- 235.955436 153.3
[M]+ 214.98022142 148.7
[M]- 214.98131858 148.7
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