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]+ 161.06308 133.8
[M+Na]+ 183.04502 141.1
[M-H]- 159.04852 134.3
[M+NH4]+ 178.08962 155.4
[M+K]+ 199.01896 139.7
[M+H-H2O]+ 143.05306 129.0
[M+HCOO]- 205.05400 151.7
[M+CH3COO]- 219.06965 175.7
[M+Na-2H]- 181.03047 135.7
[M]+ 160.05525 138.3
[M]- 160.05635 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.