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
2
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]+ 327.068556 171.4
[M+Na]+ 349.050498 180.7
[M-H]- 325.054004 181.5
[M+NH4]+ 344.095103 187.5
[M+K]+ 365.024438 178.2
[M+H-H2O]+ 309.058540 165.6
[M+HCOO]- 371.059481 185.4
[M+CH3COO]- 385.075131 183.5
[M+Na-2H]- 347.035946 174.3
[M]+ 326.06073142 175.5
[M]- 326.06182858 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.