CID 5338538

86-44-2

Structural Information

Molecular Formula
C17H14O3
SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2)O)CC3=CC=CC=C3
InChI
InChI=1S/C17H14O3/c1-11-14-8-7-13(18)10-16(14)20-17(19)15(11)9-12-5-3-2-4-6-12/h2-8,10,18H,9H2,1H3
InChIKey
IDFOCEQDKOOOER-UHFFFAOYSA-N
Compound name
3-benzyl-7-hydroxy-4-methylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

33
Patents

266.0943 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.10158 158.3
[M+Na]+ 289.08352 168.6
[M-H]- 265.08702 166.3
[M+NH4]+ 284.12812 174.3
[M+K]+ 305.05746 164.8
[M+H-H2O]+ 249.09156 150.8
[M+HCOO]- 311.09250 179.8
[M+CH3COO]- 325.10815 171.5
[M+Na-2H]- 287.06897 165.3
[M]+ 266.09375 161.1
[M]- 266.09485 161.1
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

patents stripe