CID 54686605

1795-39-7

Structural Information

Molecular Formula
C16H12O4
SMILES
C1=CC=C(C=C1)CC2=C(C3=C(C=CC=C3OC2=O)O)O
InChI
InChI=1S/C16H12O4/c17-12-7-4-8-13-14(12)15(18)11(16(19)20-13)9-10-5-2-1-3-6-10/h1-8,17-18H,9H2
InChIKey
SLSNVVVTKCREAW-UHFFFAOYSA-N
Compound name
3-benzyl-4,5-dihydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

268.07355 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.08083 157.1
[M+Na]+ 291.06277 167.2
[M-H]- 267.06627 163.9
[M+NH4]+ 286.10737 172.2
[M+K]+ 307.03671 163.5
[M+H-H2O]+ 251.07081 149.8
[M+HCOO]- 313.07175 177.6
[M+CH3COO]- 327.08740 169.8
[M+Na-2H]- 289.04822 164.3
[M]+ 268.07300 159.2
[M]- 268.07410 159.2
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