CID 6449202

130689-05-3

Structural Information

Molecular Formula
C18H14O4S
SMILES
COC1=CC2=C(C=C1)SC/C(=C\C3=CC4=C(C=C3)OCO4)/C2=O
InChI
InChI=1S/C18H14O4S/c1-20-13-3-5-17-14(8-13)18(19)12(9-23-17)6-11-2-4-15-16(7-11)22-10-21-15/h2-8H,9-10H2,1H3/b12-6+
InChIKey
QFBKJAKGMWLZTC-WUXMJOGZSA-N
Compound name
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-methoxythiochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.06128 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.06856 171.4
[M+Na]+ 349.05050 180.7
[M-H]- 325.05400 181.5
[M+NH4]+ 344.09510 187.5
[M+K]+ 365.02444 178.2
[M+H-H2O]+ 309.05854 165.6
[M+HCOO]- 371.05948 185.4
[M+CH3COO]- 385.07513 183.5
[M+Na-2H]- 347.03595 174.3
[M]+ 326.06073 175.5
[M]- 326.06183 175.5
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.