CID 20515145

1-ethynyl-3-methanesulfonylbenzene

Structural Information

Molecular Formula
C9H8O2S
SMILES
CS(=O)(=O)C1=CC=CC(=C1)C#C
InChI
InChI=1S/C9H8O2S/c1-3-8-5-4-6-9(7-8)12(2,10)11/h1,4-7H,2H3
InChIKey
SEEUKVKQSSSVLL-UHFFFAOYSA-N
Compound name
1-ethynyl-3-methylsulfonylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

180.0245 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.03178 133.2
[M+Na]+ 203.01372 145.5
[M+NH4]+ 198.05832 138.1
[M+K]+ 218.98766 135.4
[M-H]- 179.01722 126.7
[M+Na-2H]- 200.99917 136.8
[M]+ 180.02395 132.8
[M]- 180.02505 132.8
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