CID 15864764

208463-13-2

Structural Information

Molecular Formula
C7H12O2S
SMILES
COC(=O)/C=C/CCSC
InChI
InChI=1S/C7H12O2S/c1-9-7(8)5-3-4-6-10-2/h3,5H,4,6H2,1-2H3/b5-3+
InChIKey
SFPFNAYEXIOMRR-HWKANZROSA-N
Compound name
methyl (E)-5-methylsulfanylpent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

160.0558 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.063076 133.8
[M+Na]+ 183.045018 141.1
[M-H]- 159.048524 134.3
[M+NH4]+ 178.089623 155.4
[M+K]+ 199.018958 139.7
[M+H-H2O]+ 143.053060 129.0
[M+HCOO]- 205.054001 151.7
[M+CH3COO]- 219.069651 175.7
[M+Na-2H]- 181.030466 135.7
[M]+ 160.05525142 138.3
[M]- 160.05634858 138.3
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

No patent data available for this compound.