CID 52416

2,2-diphenyl-4-mercaptobutyric acid

Structural Information

Molecular Formula
C16H16O2S
SMILES
C1=CC=C(C=C1)C(CCS)(C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C16H16O2S/c17-15(18)16(11-12-19,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,19H,11-12H2,(H,17,18)
InChIKey
ZWILEONEUTXNPU-UHFFFAOYSA-N
Compound name
2,2-diphenyl-4-sulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.0871 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.09438 162.4
[M+Na]+ 295.07632 168.3
[M-H]- 271.07982 167.4
[M+NH4]+ 290.12092 178.1
[M+K]+ 311.05026 163.5
[M+H-H2O]+ 255.08436 155.5
[M+HCOO]- 317.08530 177.7
[M+CH3COO]- 331.10095 193.6
[M+Na-2H]- 293.06177 165.7
[M]+ 272.08655 163.6
[M]- 272.08765 163.6
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