CID 14958835

5-(methylsulfanyl)pentanal

Structural Information

Molecular Formula
C6H12OS
SMILES
CSCCCCC=O
InChI
InChI=1S/C6H12OS/c1-8-6-4-2-3-5-7/h5H,2-4,6H2,1H3
InChIKey
WTFRWYFWAKRAIB-UHFFFAOYSA-N
Compound name
5-methylsulfanylpentanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

132.06088 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.06816 126.3
[M+Na]+ 155.05010 133.8
[M-H]- 131.05360 126.8
[M+NH4]+ 150.09470 149.0
[M+K]+ 171.02404 132.5
[M+H-H2O]+ 115.05814 121.6
[M+HCOO]- 177.05908 145.0
[M+CH3COO]- 191.07473 172.3
[M+Na-2H]- 153.03555 129.7
[M]+ 132.06033 130.4
[M]- 132.06143 130.4
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