CID 4825

Pimpinellin

Structural Information

Molecular Formula
C13H10O5
SMILES
COC1=C(C2=C(C=CO2)C3=C1C=CC(=O)O3)OC
InChI
InChI=1S/C13H10O5/c1-15-11-7-3-4-9(14)18-10(7)8-5-6-17-12(8)13(11)16-2/h3-6H,1-2H3
InChIKey
BQPRWZCEKZLBHL-UHFFFAOYSA-N
Compound name
5,6-dimethoxyfuro[2,3-h]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

25
References

200
Patents

246.05283 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.060106 146.5
[M+Na]+ 269.042048 159.8
[M-H]- 245.045554 155.2
[M+NH4]+ 264.086653 166.0
[M+K]+ 285.015988 159.7
[M+H-H2O]+ 229.050090 141.3
[M+HCOO]- 291.051031 171.0
[M+CH3COO]- 305.066681 192.9
[M+Na-2H]- 267.027496 156.1
[M]+ 246.05228142 157.0
[M]- 246.05337858 157.0
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