CID 555015

3-(ethanesulfonyl)prop-1-yne

Structural Information

Molecular Formula
C5H8O2S
SMILES
CCS(=O)(=O)CC#C
InChI
InChI=1S/C5H8O2S/c1-3-5-8(6,7)4-2/h1H,4-5H2,2H3
InChIKey
GMAZINWPVHABJE-UHFFFAOYSA-N
Compound name
3-ethylsulfonylprop-1-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

132.0245 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.03178 129.1
[M+Na]+ 155.01372 140.0
[M-H]- 131.01722 130.2
[M+NH4]+ 150.05832 149.5
[M+K]+ 170.98766 138.7
[M+H-H2O]+ 115.02176 119.3
[M+HCOO]- 177.02270 142.0
[M+CH3COO]- 191.03835 178.4
[M+Na-2H]- 152.99917 132.8
[M]+ 132.02395 127.1
[M]- 132.02505 127.1
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