CID 59658539

3-phenacylsulfanylbenzoic acid

Structural Information

Molecular Formula
C15H12O3S
SMILES
C1=CC=C(C=C1)C(=O)CSC2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C15H12O3S/c16-14(11-5-2-1-3-6-11)10-19-13-8-4-7-12(9-13)15(17)18/h1-9H,10H2,(H,17,18)
InChIKey
NVBFPPAHGHOMMX-UHFFFAOYSA-N
Compound name
3-phenacylsulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

272.05072 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.05800 159.9
[M+Na]+ 295.03994 166.5
[M-H]- 271.04344 165.3
[M+NH4]+ 290.08454 175.4
[M+K]+ 311.01388 162.0
[M+H-H2O]+ 255.04798 152.8
[M+HCOO]- 317.04892 176.3
[M+CH3COO]- 331.06457 193.5
[M+Na-2H]- 293.02539 161.2
[M]+ 272.05017 161.7
[M]- 272.05127 161.7
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