CID 534759

Acetic acid, [(1-methylpropyl)thio]-

Structural Information

Molecular Formula
C6H12O2S
SMILES
CCC(C)SCC(=O)O
InChI
InChI=1S/C6H12O2S/c1-3-5(2)9-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKey
QHFJJZPTJJVNMG-UHFFFAOYSA-N
Compound name
2-butan-2-ylsulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

148.0558 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.063076 131.2
[M+Na]+ 171.045018 137.6
[M-H]- 147.048524 130.3
[M+NH4]+ 166.089623 152.2
[M+K]+ 187.018958 136.6
[M+H-H2O]+ 131.053060 126.6
[M+HCOO]- 193.054001 146.5
[M+CH3COO]- 207.069651 173.1
[M+Na-2H]- 169.030466 131.8
[M]+ 148.05525142 133.5
[M]- 148.05634858 133.5
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