CID 353501

Nsc601986

Structural Information

Molecular Formula
C13H8O6
SMILES
C1=CC(=O)OC2=C(C3=C(C=CO3)C=C21)OCC(=O)O
InChI
InChI=1S/C13H8O6/c14-9(15)6-18-13-11-8(3-4-17-11)5-7-1-2-10(16)19-12(7)13/h1-5H,6H2,(H,14,15)
InChIKey
VTIPSNMJULYGDJ-UHFFFAOYSA-N
Compound name
2-(7-oxofuro[3,2-g]chromen-9-yl)oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

260.03207 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.03935 148.8
[M+Na]+ 283.02129 160.4
[M-H]- 259.02479 155.8
[M+NH4]+ 278.06589 166.4
[M+K]+ 298.99523 160.1
[M+H-H2O]+ 243.02933 143.5
[M+HCOO]- 305.03027 171.1
[M+CH3COO]- 319.04592 191.7
[M+Na-2H]- 281.00674 157.6
[M]+ 260.03152 157.2
[M]- 260.03262 157.2
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