CID 165712234

2-ethynylbenzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C8H5ClO2S
SMILES
C#CC1=CC=CC=C1S(=O)(=O)Cl
InChI
InChI=1S/C8H5ClO2S/c1-2-7-5-3-4-6-8(7)12(9,10)11/h1,3-6H
InChIKey
GMIGILOQENMYFL-UHFFFAOYSA-N
Compound name
2-ethynylbenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

199.96988 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.97716 144.9
[M+Na]+ 222.95910 158.1
[M-H]- 198.96260 148.8
[M+NH4]+ 218.00370 163.8
[M+K]+ 238.93304 152.6
[M+H-H2O]+ 182.96714 135.2
[M+HCOO]- 244.96808 154.4
[M+CH3COO]- 258.98373 186.6
[M+Na-2H]- 220.94455 148.4
[M]+ 199.96933 143.5
[M]- 199.97043 143.5
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.