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
5
Annotation Hits

0
References

421
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 121.8
[M+Na]+ 141.03445 129.8
[M-H]- 117.03796 122.5
[M+NH4]+ 136.07906 145.0
[M+K]+ 157.00839 128.7
[M+H-H2O]+ 101.04250 117.4
[M+HCOO]- 163.04344 140.9
[M+CH3COO]- 177.05909 169.3
[M+Na-2H]- 139.01990 125.8
[M]+ 118.04469 125.5
[M]- 118.04578 125.5
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