CID 54686112

4-hydroxy-3-benzylcoumarin

Structural Information

Molecular Formula
C16H12O3
SMILES
C1=CC=C(C=C1)CC2=C(C3=CC=CC=C3OC2=O)O
InChI
InChI=1S/C16H12O3/c17-15-12-8-4-5-9-14(12)19-16(18)13(15)10-11-6-2-1-3-7-11/h1-9,17H,10H2
InChIKey
AEIVRFFWQSJCAR-UHFFFAOYSA-N
Compound name
3-benzyl-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

41
Patents

252.07864 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.08592 153.5
[M+Na]+ 275.06786 163.3
[M-H]- 251.07136 161.3
[M+NH4]+ 270.11246 169.7
[M+K]+ 291.04180 159.7
[M+H-H2O]+ 235.07590 146.0
[M+HCOO]- 297.07684 175.4
[M+CH3COO]- 311.09249 166.7
[M+Na-2H]- 273.05331 161.8
[M]+ 252.07809 155.5
[M]- 252.07919 155.5
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