CID 71587152

4-methyl-2-(methylthiomethyl)-2-pentenal

Structural Information

Molecular Formula
C8H14OS
SMILES
CC(C)/C=C(/CSC)\C=O
InChI
InChI=1S/C8H14OS/c1-7(2)4-8(5-9)6-10-3/h4-5,7H,6H2,1-3H3/b8-4+
InChIKey
FNHVKVSDWQLOEU-XBXARRHUSA-N
Compound name
(E)-4-methyl-2-(methylsulfanylmethyl)pent-2-enal
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

17
Patents

158.07654 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.083816 134.9
[M+Na]+ 181.065758 141.4
[M-H]- 157.069264 135.2
[M+NH4]+ 176.110363 156.4
[M+K]+ 197.039698 139.8
[M+H-H2O]+ 141.073800 130.0
[M+HCOO]- 203.074741 151.1
[M+CH3COO]- 217.090391 178.3
[M+Na-2H]- 179.051206 135.0
[M]+ 158.07599142 137.7
[M]- 158.07708858 137.7
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