CID 62000

4-(methylthio)butanal

Structural Information

Molecular Formula
C5H10OS
SMILES
CSCCCC=O
InChI
InChI=1S/C5H10OS/c1-7-5-3-2-4-6/h4H,2-3,5H2,1H3
InChIKey
RZBUXNXJKZHGLL-UHFFFAOYSA-N
Compound name
4-methylsulfanylbutanal
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

281
Patents

118.045235 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.05251 123.8
[M+Na]+ 141.03445 134.5
[M+NH4]+ 136.07906 132.8
[M+K]+ 157.00839 126.2
[M-H]- 117.03796 124.0
[M+Na-2H]- 139.01990 127.6
[M]+ 118.04469 125.8
[M]- 118.04578 125.8
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