CID 59842148

5-methanesulfonylpent-1-yne

Structural Information

Molecular Formula
C6H10O2S
SMILES
CS(=O)(=O)CCCC#C
InChI
InChI=1S/C6H10O2S/c1-3-4-5-6-9(2,7)8/h1H,4-6H2,2H3
InChIKey
XACDCVZZCVFSDH-UHFFFAOYSA-N
Compound name
5-methylsulfonylpent-1-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

146.04015 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.047426 132.9
[M+Na]+ 169.029368 143.5
[M-H]- 145.032874 133.9
[M+NH4]+ 164.073973 152.9
[M+K]+ 185.003308 142.0
[M+H-H2O]+ 129.037410 123.0
[M+HCOO]- 191.038351 145.7
[M+CH3COO]- 205.054001 181.1
[M+Na-2H]- 167.014816 136.3
[M]+ 146.03960142 131.3
[M]- 146.04069858 131.3
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