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

1
Patents

132.06088 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.068156 127.0
[M+Na]+ 155.050098 135.0
[M-H]- 131.053604 127.8
[M+NH4]+ 150.094703 149.8
[M+K]+ 171.024038 134.0
[M+H-H2O]+ 115.058140 122.9
[M+HCOO]- 177.059081 144.3
[M+CH3COO]- 191.074731 172.5
[M+Na-2H]- 153.035546 131.1
[M]+ 132.06033142 130.6
[M]- 132.06142858 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

patents stripe