CID 5585

Trioxsalen

Structural Information

Molecular Formula
C14H12O3
SMILES
CC1=CC(=O)OC2=C1C=C3C=C(OC3=C2C)C
InChI
InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3
InChIKey
FMHHVULEAZTJMA-UHFFFAOYSA-N
Compound name
2,5,9-trimethylfuro[3,2-g]chromen-7-one
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

578
References

41802
Patents

228.07864 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.08592 145.5
[M+Na]+ 251.06786 159.7
[M-H]- 227.07136 154.4
[M+NH4]+ 246.11246 166.3
[M+K]+ 267.04180 158.1
[M+H-H2O]+ 211.07590 140.7
[M+HCOO]- 273.07684 169.2
[M+CH3COO]- 287.09249 161.6
[M+Na-2H]- 249.05331 153.6
[M]+ 228.07809 153.8
[M]- 228.07919 153.8
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