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

49
Patents

132.06088 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.068156 126.3
[M+Na]+ 155.050098 133.8
[M-H]- 131.053604 126.8
[M+NH4]+ 150.094703 149.0
[M+K]+ 171.024038 132.5
[M+H-H2O]+ 115.058140 121.6
[M+HCOO]- 177.059081 145.0
[M+CH3COO]- 191.074731 172.3
[M+Na-2H]- 153.035546 129.7
[M]+ 132.06033142 130.4
[M]- 132.06142858 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