CID 43188404

2-(ethylsulfanyl)-3-methylbutanoic acid

Structural Information

Molecular Formula
C7H14O2S
SMILES
CCSC(C(C)C)C(=O)O
InChI
InChI=1S/C7H14O2S/c1-4-10-6(5(2)3)7(8)9/h5-6H,4H2,1-3H3,(H,8,9)
InChIKey
ZKDBUJGDZNEGSV-UHFFFAOYSA-N
Compound name
2-ethylsulfanyl-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

162.07146 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.07874 136.7
[M+Na]+ 185.06068 144.8
[M+NH4]+ 180.10528 144.0
[M+K]+ 201.03462 139.3
[M-H]- 161.06418 135.0
[M+Na-2H]- 183.04613 137.8
[M]+ 162.07091 137.5
[M]- 162.07201 137.5
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

No patent data available for this compound.