CID 18072176

2-(benzylsulfanyl)-3-methylbutanoic acid

Structural Information

Molecular Formula
C12H16O2S
SMILES
CC(C)C(C(=O)O)SCC1=CC=CC=C1
InChI
InChI=1S/C12H16O2S/c1-9(2)11(12(13)14)15-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,13,14)
InChIKey
VSFWVVQDXPXBAF-UHFFFAOYSA-N
Compound name
2-benzylsulfanyl-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

224.0871 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.09438 150.8
[M+Na]+ 247.07632 155.9
[M-H]- 223.07982 152.6
[M+NH4]+ 242.12092 168.5
[M+K]+ 263.05026 153.2
[M+H-H2O]+ 207.08436 144.7
[M+HCOO]- 269.08530 165.0
[M+CH3COO]- 283.10095 187.3
[M+Na-2H]- 245.06177 150.2
[M]+ 224.08655 152.3
[M]- 224.08765 152.3
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