CID 54689809

Xylocoumarol

Structural Information

Molecular Formula
C17H14O3
SMILES
CC1=CC(=CC(=C1)C2=C(C3=CC=CC=C3OC2=O)O)C
InChI
InChI=1S/C17H14O3/c1-10-7-11(2)9-12(8-10)15-16(18)13-5-3-4-6-14(13)20-17(15)19/h3-9,18H,1-2H3
InChIKey
MEGNNNHOKFVHGC-UHFFFAOYSA-N
Compound name
3-(3,5-dimethylphenyl)-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

266.0943 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.10158 158.2
[M+Na]+ 289.08352 169.4
[M-H]- 265.08702 166.6
[M+NH4]+ 284.12812 174.5
[M+K]+ 305.05746 165.8
[M+H-H2O]+ 249.09156 150.9
[M+HCOO]- 311.09250 179.7
[M+CH3COO]- 325.10815 171.7
[M+Na-2H]- 287.06897 164.6
[M]+ 266.09375 161.5
[M]- 266.09485 161.5
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