CID 5912765

Nsc646501

Structural Information

Molecular Formula
C16H10BrClO2
SMILES
C1/C(=C/C2=CC=C(C=C2)Cl)/C(=O)C3=C(O1)C=CC(=C3)Br
InChI
InChI=1S/C16H10BrClO2/c17-12-3-6-15-14(8-12)16(19)11(9-20-15)7-10-1-4-13(18)5-2-10/h1-8H,9H2/b11-7-
InChIKey
NXWBHUVELVLDDT-XFFZJAGNSA-N
Compound name
(3Z)-6-bromo-3-[(4-chlorophenyl)methylidene]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.95526 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.96254 170.0
[M+Na]+ 370.94448 182.9
[M-H]- 346.94798 180.5
[M+NH4]+ 365.98908 187.9
[M+K]+ 386.91842 170.0
[M+H-H2O]+ 330.95252 169.9
[M+HCOO]- 392.95346 183.7
[M+CH3COO]- 406.96911 183.9
[M+Na-2H]- 368.92993 176.1
[M]+ 347.95471 189.9
[M]- 347.95581 189.9
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.