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

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 134.9
[M+Na]+ 181.06576 141.4
[M-H]- 157.06926 135.2
[M+NH4]+ 176.11036 156.4
[M+K]+ 197.03970 139.8
[M+H-H2O]+ 141.07380 130.0
[M+HCOO]- 203.07474 151.1
[M+CH3COO]- 217.09039 178.3
[M+Na-2H]- 179.05121 135.0
[M]+ 158.07599 137.7
[M]- 158.07709 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