CID 6449204

Brn 3621468

Structural Information

Molecular Formula
C17H13ClO2S
SMILES
COC1=CC=CC=C1/C=C/2\CSC3=C(C2=O)C=C(C=C3)Cl
InChI
InChI=1S/C17H13ClO2S/c1-20-15-5-3-2-4-11(15)8-12-10-21-16-7-6-13(18)9-14(16)17(12)19/h2-9H,10H2,1H3/b12-8+
InChIKey
MGJIUQYBOUOLCJ-XYOKQWHBSA-N
Compound name
(3Z)-6-chloro-3-[(2-methoxyphenyl)methylidene]thiochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.03247 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.03975 168.1
[M+Na]+ 339.02169 184.6
[M+NH4]+ 334.06629 178.4
[M+K]+ 354.99563 172.7
[M-H]- 315.02519 173.9
[M+Na-2H]- 337.00714 176.4
[M]+ 316.03192 173.1
[M]- 316.03302 173.1
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.