CID 12872106

2,2-dimethyl-3-(methylsulfanyl)propanal

Structural Information

Molecular Formula
C6H12OS
SMILES
CC(C)(CSC)C=O
InChI
InChI=1S/C6H12OS/c1-6(2,4-7)5-8-3/h4H,5H2,1-3H3
InChIKey
JBNWWGCCZXFOJQ-UHFFFAOYSA-N
Compound name
2,2-dimethyl-3-methylsulfanylpropanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

132.06088 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.06816 127.0
[M+Na]+ 155.05010 135.0
[M-H]- 131.05360 127.8
[M+NH4]+ 150.09470 149.8
[M+K]+ 171.02404 134.0
[M+H-H2O]+ 115.05814 122.9
[M+HCOO]- 177.05908 144.3
[M+CH3COO]- 191.07473 172.5
[M+Na-2H]- 153.03555 131.1
[M]+ 132.06033 130.6
[M]- 132.06143 130.6
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

No patent data available for this compound.