CID 54676471

Coumarin, 4-hydroxy-3-(o-tolyl)-

Structural Information

Molecular Formula
C16H12O3
SMILES
CC1=CC=CC=C1C2=C(C3=CC=CC=C3OC2=O)O
InChI
InChI=1S/C16H12O3/c1-10-6-2-3-7-11(10)14-15(17)12-8-4-5-9-13(12)19-16(14)18/h2-9,17H,1H3
InChIKey
VQGWOYFTFPZGBZ-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(2-methylphenyl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.07864 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.08592 153.5
[M+Na]+ 275.06786 164.3
[M-H]- 251.07136 161.7
[M+NH4]+ 270.11246 170.1
[M+K]+ 291.04180 160.7
[M+H-H2O]+ 235.07590 146.2
[M+HCOO]- 297.07684 175.4
[M+CH3COO]- 311.09249 167.1
[M+Na-2H]- 273.05331 161.1
[M]+ 252.07809 156.0
[M]- 252.07919 156.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.