CID 3015979

3-(methylthio)hexanal

Structural Information

Molecular Formula
C7H14OS
SMILES
CCCC(CC=O)SC
InChI
InChI=1S/C7H14OS/c1-3-4-7(9-2)5-6-8/h6-7H,3-5H2,1-2H3
InChIKey
VIVJHDGDCOQORO-UHFFFAOYSA-N
Compound name
3-methylsulfanylhexanal
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

115
Patents

146.07654 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.083816 131.3
[M+Na]+ 169.065758 138.1
[M-H]- 145.069264 131.7
[M+NH4]+ 164.110363 153.4
[M+K]+ 185.039698 137.0
[M+H-H2O]+ 129.073800 126.5
[M+HCOO]- 191.074741 148.6
[M+CH3COO]- 205.090391 176.1
[M+Na-2H]- 167.051206 133.1
[M]+ 146.07599142 135.1
[M]- 146.07708858 135.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe