CID 100617

Xanthotoxol acetate

Structural Information

Molecular Formula
C13H8O5
SMILES
CC(=O)OC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2
InChI
InChI=1S/C13H8O5/c1-7(14)17-13-11-9(4-5-16-11)6-8-2-3-10(15)18-12(8)13/h2-6H,1H3
InChIKey
LPTRRECWRHWOEU-UHFFFAOYSA-N
Compound name
(7-oxofuro[3,2-g]chromen-9-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

2
Patents

244.03717 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.04445 146.0
[M+Na]+ 267.02639 158.4
[M-H]- 243.02989 154.5
[M+NH4]+ 262.07099 165.2
[M+K]+ 283.00033 158.3
[M+H-H2O]+ 227.03443 140.8
[M+HCOO]- 289.03537 169.7
[M+CH3COO]- 303.05102 191.2
[M+Na-2H]- 265.01184 155.1
[M]+ 244.03662 154.7
[M]- 244.03772 154.7
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