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
2
Annotation Hits

0
References

36
Patents

158.07654 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.08382 137.3
[M+Na]+ 181.06576 146.7
[M+NH4]+ 176.11036 145.3
[M+K]+ 197.03970 139.2
[M-H]- 157.06926 136.7
[M+Na-2H]- 179.05121 139.4
[M]+ 158.07599 138.7
[M]- 158.07709 138.7
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