CID 85829365

S-pent-4-yn-1-yl ethanethioate

Structural Information

Molecular Formula
C7H10OS
SMILES
CC(=O)SCCCC#C
InChI
InChI=1S/C7H10OS/c1-3-4-5-6-9-7(2)8/h1H,4-6H2,2H3
InChIKey
MMLYLFARVSPPTR-UHFFFAOYSA-N
Compound name
S-pent-4-ynyl ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

142.04524 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.052516 130.7
[M+Na]+ 165.034458 140.3
[M-H]- 141.037964 131.4
[M+NH4]+ 160.079063 150.8
[M+K]+ 181.008398 138.7
[M+H-H2O]+ 125.042500 120.4
[M+HCOO]- 187.043441 143.2
[M+CH3COO]- 201.059091 182.7
[M+Na-2H]- 163.019906 132.3
[M]+ 142.04469142 128.6
[M]- 142.04578858 128.6
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