CID 545370

55561-02-9

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

1193
Patents

118.045235 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.052511 122.3
[M+Na]+ 141.034453 130.5
[M-H]- 117.037959 123.5
[M+NH4]+ 136.079058 145.7
[M+K]+ 157.008393 130.3
[M+H-H2O]+ 101.042495 118.5
[M+HCOO]- 163.043436 138.9
[M+CH3COO]- 177.059086 169.6
[M+Na-2H]- 139.019901 125.8
[M]+ 118.04468642 124.8
[M]- 118.04578358 124.8
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