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

58
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 143.6
[M+Na]+ 203.01372 155.6
[M-H]- 179.01722 147.2
[M+NH4]+ 198.05832 162.3
[M+K]+ 218.98766 151.7
[M+H-H2O]+ 163.02176 132.8
[M+HCOO]- 225.02270 156.9
[M+CH3COO]- 239.03835 185.9
[M+Na-2H]- 200.99917 147.0
[M]+ 180.02395 140.9
[M]- 180.02505 140.9
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