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]+ 163.078736 135.7
[M+Na]+ 185.060678 141.4
[M-H]- 161.064184 134.7
[M+NH4]+ 180.105283 156.1
[M+K]+ 201.034618 140.6
[M+H-H2O]+ 145.068720 131.0
[M+HCOO]- 207.069661 149.7
[M+CH3COO]- 221.085311 177.0
[M+Na-2H]- 183.046126 134.8
[M]+ 162.07091142 137.8
[M]- 162.07200858 137.8
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.