CID 6449200

130689-02-0

Structural Information

Molecular Formula
C22H16OS
SMILES
C1/C(=C\C2=CC=C(C=C2)C3=CC=CC=C3)/C(=O)C4=CC=CC=C4S1
InChI
InChI=1S/C22H16OS/c23-22-19(15-24-21-9-5-4-8-20(21)22)14-16-10-12-18(13-11-16)17-6-2-1-3-7-17/h1-14H,15H2/b19-14+
InChIKey
HRLXPTDQSWSQCZ-XMHGGMMESA-N
Compound name
(3Z)-3-[(4-phenylphenyl)methylidene]thiochromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

328.0922 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.099476 175.9
[M+Na]+ 351.081418 183.5
[M-H]- 327.084924 185.9
[M+NH4]+ 346.126023 190.9
[M+K]+ 367.055358 175.7
[M+H-H2O]+ 311.089460 167.0
[M+HCOO]- 373.090401 191.6
[M+CH3COO]- 387.106051 186.6
[M+Na-2H]- 349.066866 178.6
[M]+ 328.09165142 174.3
[M]- 328.09274858 174.3
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

No patent data available for this compound.