CID 85250

16042-21-0

Structural Information

Molecular Formula
C5H10OS
SMILES
CC(C)(C=O)SC
InChI
InChI=1S/C5H10OS/c1-5(2,4-6)7-3/h4H,1-3H3
InChIKey
DIPLXSBTYRDLGV-UHFFFAOYSA-N
Compound name
2-methyl-2-methylsulfanylpropanal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

521
Patents

118.045235 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.05251 122.4
[M+Na]+ 141.03445 130.8
[M-H]- 117.03796 123.5
[M+NH4]+ 136.07906 145.8
[M+K]+ 157.00839 130.1
[M+H-H2O]+ 101.04250 118.6
[M+HCOO]- 163.04344 140.0
[M+CH3COO]- 177.05909 169.5
[M+Na-2H]- 139.01990 127.0
[M]+ 118.04469 125.7
[M]- 118.04578 125.7
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