CID 545370

Trimethylthioacetic s-acid

Structural Information

Molecular Formula
C5H10OS
SMILES
CC(C)(C)C(=O)S
InChI
InChI=1S/C5H10OS/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)
InChIKey
JHSXHKMJBWOMRU-UHFFFAOYSA-N
Compound name
2,2-dimethylpropanethioic S-acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

433
Patents

118.045235 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.05251 126.0
[M+Na]+ 141.03445 136.1
[M+NH4]+ 136.07906 134.7
[M+K]+ 157.00839 129.7
[M-H]- 117.03796 125.4
[M+Na-2H]- 139.01990 129.3
[M]+ 118.04469 127.7
[M]- 118.04578 127.7
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