CID 6449206

Brn 3623273

Structural Information

Molecular Formula
C17H11ClO3S
SMILES
C1/C(=C\C2=CC3=C(C=C2)OCO3)/C(=O)C4=C(S1)C=CC(=C4)Cl
InChI
InChI=1S/C17H11ClO3S/c18-12-2-4-16-13(7-12)17(19)11(8-22-16)5-10-1-3-14-15(6-10)21-9-20-14/h1-7H,8-9H2/b11-5+
InChIKey
HPSXEVBPPHWDGN-VZUCSPMQSA-N
Compound name
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-chlorothiochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.01175 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.01903 172.2
[M+Na]+ 353.00097 182.9
[M-H]- 329.00447 182.4
[M+NH4]+ 348.04557 189.2
[M+K]+ 368.97491 178.6
[M+H-H2O]+ 313.00901 167.4
[M+HCOO]- 375.00995 181.7
[M+CH3COO]- 389.02560 184.5
[M+Na-2H]- 350.98642 174.7
[M]+ 330.01120 176.8
[M]- 330.01230 176.8
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.