CID 513103

3-benzyl-chroman-4-one

Structural Information

Molecular Formula
C16H14O2
SMILES
C1C(C(=O)C2=CC=CC=C2O1)CC3=CC=CC=C3
InChI
InChI=1S/C16H14O2/c17-16-13(10-12-6-2-1-3-7-12)11-18-15-9-5-4-8-14(15)16/h1-9,13H,10-11H2
InChIKey
JJBQBULNMXFPHP-UHFFFAOYSA-N
Compound name
3-benzyl-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

64
Patents

238.09938 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.10666 151.6
[M+Na]+ 261.08860 159.0
[M-H]- 237.09210 159.5
[M+NH4]+ 256.13320 168.7
[M+K]+ 277.06254 155.8
[M+H-H2O]+ 221.09664 143.9
[M+HCOO]- 283.09758 172.0
[M+CH3COO]- 297.11323 164.2
[M+Na-2H]- 259.07405 159.1
[M]+ 238.09883 150.7
[M]- 238.09993 150.7
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.