CID 513106

Chembl1766624

Structural Information

Molecular Formula
C16H13ClO2
SMILES
C1C(C(=O)C2=CC=CC=C2O1)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H13ClO2/c17-13-7-5-11(6-8-13)9-12-10-19-15-4-2-1-3-14(15)16(12)18/h1-8,12H,9-10H2
InChIKey
YJFXWVMIPDREFG-UHFFFAOYSA-N
Compound name
3-[(4-chlorophenyl)methyl]-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

272.0604 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.06768 159.1
[M+Na]+ 295.04962 168.2
[M-H]- 271.05312 167.1
[M+NH4]+ 290.09422 176.0
[M+K]+ 311.02356 163.5
[M+H-H2O]+ 255.05766 152.2
[M+HCOO]- 317.05860 174.8
[M+CH3COO]- 331.07425 171.6
[M+Na-2H]- 293.03507 165.3
[M]+ 272.05985 160.9
[M]- 272.06095 160.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.