CID 6449203

Brn 3614850

Structural Information

Molecular Formula
C16H11ClOS
SMILES
C1/C(=C\C2=CC=CC=C2)/C(=O)C3=C(S1)C=CC(=C3)Cl
InChI
InChI=1S/C16H11ClOS/c17-13-6-7-15-14(9-13)16(18)12(10-19-15)8-11-4-2-1-3-5-11/h1-9H,10H2/b12-8+
InChIKey
LSMKUYLMIFAZSP-XYOKQWHBSA-N
Compound name
(3Z)-3-benzylidene-6-chlorothiochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.0219 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.02918 160.3
[M+Na]+ 309.01112 169.9
[M-H]- 285.01462 167.9
[M+NH4]+ 304.05572 178.7
[M+K]+ 324.98506 162.5
[M+H-H2O]+ 269.01916 154.3
[M+HCOO]- 331.02010 172.1
[M+CH3COO]- 345.03575 172.5
[M+Na-2H]- 306.99657 163.3
[M]+ 286.02135 161.7
[M]- 286.02245 161.7
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.