CID 6364805

Brn 3616838

Structural Information

Molecular Formula
C20H14OS
SMILES
C1/C(=C\C2=CC3=CC=CC=C3C=C2)/C(=O)C4=CC=CC=C4S1
InChI
InChI=1S/C20H14OS/c21-20-17(13-22-19-8-4-3-7-18(19)20)12-14-9-10-15-5-1-2-6-16(15)11-14/h1-12H,13H2/b17-12+
InChIKey
SNJOBXKJBZNHTE-SFQUDFHCSA-N
Compound name
(3Z)-3-(naphthalen-2-ylmethylidene)thiochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.07654 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.08382 166.5
[M+Na]+ 325.06576 175.0
[M-H]- 301.06926 174.5
[M+NH4]+ 320.11036 184.0
[M+K]+ 341.03970 167.6
[M+H-H2O]+ 285.07380 158.7
[M+HCOO]- 347.07474 181.3
[M+CH3COO]- 361.09039 177.8
[M+Na-2H]- 323.05121 171.2
[M]+ 302.07599 165.7
[M]- 302.07709 165.7
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

No patent data available for this compound.