CID 9838995

Brevifolincarboxylic acid

Structural Information

Molecular Formula
C13H8O8
SMILES
C1C(C2=C(C1=O)OC(=O)C3=CC(=C(C(=C32)O)O)O)C(=O)O
InChI
InChI=1S/C13H8O8/c14-5-2-4-7(10(17)9(5)16)8-3(12(18)19)1-6(15)11(8)21-13(4)20/h2-3,14,16-17H,1H2,(H,18,19)
InChIKey
JFJWMFPFMLRLMI-UHFFFAOYSA-N
Compound name
7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

135
Patents

292.0219 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.02918 154.5
[M+Na]+ 315.01112 165.6
[M-H]- 291.01462 157.3
[M+NH4]+ 310.05572 170.4
[M+K]+ 330.98506 163.5
[M+H-H2O]+ 275.01916 150.5
[M+HCOO]- 337.02010 170.4
[M+CH3COO]- 351.03575 195.4
[M+Na-2H]- 312.99657 157.6
[M]+ 292.02135 158.0
[M]- 292.02245 158.0
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