CID 5428528

3-benzyl-7,8-dihydroxy-4-methyl-2h-chromen-2-one

Structural Information

Molecular Formula
C17H14O4
SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2O)O)CC3=CC=CC=C3
InChI
InChI=1S/C17H14O4/c1-10-12-7-8-14(18)15(19)16(12)21-17(20)13(10)9-11-5-3-2-4-6-11/h2-8,18-19H,9H2,1H3
InChIKey
DLDOVDSFVAFCQE-UHFFFAOYSA-N
Compound name
3-benzyl-7,8-dihydroxy-4-methylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

1
Patents

282.0892 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.09648 161.9
[M+Na]+ 305.07842 172.5
[M-H]- 281.08192 168.9
[M+NH4]+ 300.12302 176.8
[M+K]+ 321.05236 168.7
[M+H-H2O]+ 265.08646 154.6
[M+HCOO]- 327.08740 182.1
[M+CH3COO]- 341.10305 197.7
[M+Na-2H]- 303.06387 167.9
[M]+ 282.08865 164.9
[M]- 282.08975 164.9
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

patents stripe