CID 6449267

132794-02-6

Structural Information

Molecular Formula
C17H14O4S
SMILES
COC1=CC=CC=C1/C=C/2\CS(=O)(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C17H14O4S/c1-21-15-8-4-2-6-12(15)10-13-11-22(19,20)16-9-5-3-7-14(16)17(13)18/h2-10H,11H2,1H3/b13-10+
InChIKey
OJYKFKKTLXEUFG-JLHYYAGUSA-N
Compound name
(3Z)-3-[(2-methoxyphenyl)methylidene]-1,1-dioxothiochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.06128 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.068556 167.4
[M+Na]+ 337.050498 177.4
[M-H]- 313.054004 175.4
[M+NH4]+ 332.095103 185.6
[M+K]+ 353.024438 172.3
[M+H-H2O]+ 297.058540 160.3
[M+HCOO]- 359.059481 184.1
[M+CH3COO]- 373.075131 202.0
[M+Na-2H]- 335.035946 171.5
[M]+ 314.06073142 170.6
[M]- 314.06182858 170.6
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

No patent data available for this compound.