CID 6449199

Brn 3619948

Structural Information

Molecular Formula
C17H12O3S
SMILES
C1/C(=C\C2=CC3=C(C=C2)OCO3)/C(=O)C4=CC=CC=C4S1
InChI
InChI=1S/C17H12O3S/c18-17-12(9-21-16-4-2-1-3-13(16)17)7-11-5-6-14-15(8-11)20-10-19-14/h1-8H,9-10H2/b12-7+
InChIKey
UYBCHQUXVVIYLX-KPKJPENVSA-N
Compound name
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)thiochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.05072 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.05800 163.2
[M+Na]+ 319.03994 172.5
[M-H]- 295.04344 173.2
[M+NH4]+ 314.08454 180.5
[M+K]+ 335.01388 169.5
[M+H-H2O]+ 279.04798 157.7
[M+HCOO]- 341.04892 177.5
[M+CH3COO]- 355.06457 175.8
[M+Na-2H]- 317.02539 167.0
[M]+ 296.05017 165.3
[M]- 296.05127 165.3
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.