CID 80273

Propargyl benzenesulfonate

Structural Information

Molecular Formula
C9H8O3S
SMILES
C#CCOS(=O)(=O)C1=CC=CC=C1
InChI
InChI=1S/C9H8O3S/c1-2-8-12-13(10,11)9-6-4-3-5-7-9/h1,3-7H,8H2
InChIKey
RAGBYXLIHQFIPK-UHFFFAOYSA-N
Compound name
prop-2-ynyl benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

364
Patents

196.01941 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.02669 147.4
[M+Na]+ 219.00863 158.5
[M-H]- 195.01213 150.5
[M+NH4]+ 214.05323 165.1
[M+K]+ 234.98257 155.0
[M+H-H2O]+ 179.01667 136.0
[M+HCOO]- 241.01761 160.8
[M+CH3COO]- 255.03326 186.7
[M+Na-2H]- 216.99408 151.4
[M]+ 196.01886 145.5
[M]- 196.01996 145.5
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