CID 6435925

Fema no. 3601

Structural Information

Molecular Formula
C6H10OS
SMILES
C/C=C(\CSC)/C=O
InChI
InChI=1S/C6H10OS/c1-3-6(4-7)5-8-2/h3-4H,5H2,1-2H3/b6-3-
InChIKey
IBSLHWQWKUNIJE-UTCJRWHESA-N
Compound name
(Z)-2-(methylsulfanylmethyl)but-2-enal
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

68
Patents

130.04524 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.052516 125.6
[M+Na]+ 153.034458 133.3
[M-H]- 129.037964 126.3
[M+NH4]+ 148.079063 148.4
[M+K]+ 169.008398 131.8
[M+H-H2O]+ 113.042500 121.2
[M+HCOO]- 175.043441 143.5
[M+CH3COO]- 189.059091 171.4
[M+Na-2H]- 151.019906 128.0
[M]+ 130.04469142 128.3
[M]- 130.04578858 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