CID 238632

76542-40-0

Structural Information

Molecular Formula
C21H16OS
SMILES
C1=CC=C(C=C1)C=CC(=O)C2=CC=C(C=C2)SC3=CC=CC=C3
InChI
InChI=1S/C21H16OS/c22-21(16-11-17-7-3-1-4-8-17)18-12-14-20(15-13-18)23-19-9-5-2-6-10-19/h1-16H
InChIKey
CJVANMWRURUBSY-UHFFFAOYSA-N
Compound name
3-phenyl-1-(4-phenylsulfanylphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.0922 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.09948 174.5
[M+Na]+ 339.08142 181.2
[M-H]- 315.08492 183.7
[M+NH4]+ 334.12602 188.7
[M+K]+ 355.05536 174.0
[M+H-H2O]+ 299.08946 165.7
[M+HCOO]- 361.09040 192.5
[M+CH3COO]- 375.10605 185.3
[M+Na-2H]- 337.06687 176.6
[M]+ 316.09165 175.2
[M]- 316.09275 175.2
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.