CID 62912

2-[(methylsulfanyl)methyl]but-2-enal

Structural Information

Molecular Formula
C6H10OS
SMILES
CC=C(CSC)C=O
InChI
InChI=1S/C6H10OS/c1-3-6(4-7)5-8-2/h3-4H,5H2,1-2H3
InChIKey
IBSLHWQWKUNIJE-UHFFFAOYSA-N
Compound name
2-(methylsulfanylmethyl)but-2-enal
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

62
Patents

130.04524 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.05252 125.6
[M+Na]+ 153.03446 133.3
[M-H]- 129.03796 126.3
[M+NH4]+ 148.07906 148.4
[M+K]+ 169.00840 131.8
[M+H-H2O]+ 113.04250 121.2
[M+HCOO]- 175.04344 143.5
[M+CH3COO]- 189.05909 171.4
[M+Na-2H]- 151.01991 128.0
[M]+ 130.04469 128.3
[M]- 130.04579 128.3
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