CID 5383643

5be0r9a42a

Structural Information

Molecular Formula
C20H12O8
SMILES
C1=CC=C(C(=C1)C2=C(C(=O)C(=C(C2=O)O)C3=CC=CC=C3C(=O)O)O)C(=O)O
InChI
InChI=1S/C20H12O8/c21-15-13(9-5-1-3-7-11(9)19(25)26)16(22)18(24)14(17(15)23)10-6-2-4-8-12(10)20(27)28/h1-8,21,24H,(H,25,26)(H,27,28)
InChIKey
YUAMKWYYHCKCSD-UHFFFAOYSA-N
Compound name
2-[4-(2-carboxyphenyl)-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

380.05322 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.06050 181.2
[M+Na]+ 403.04244 188.8
[M-H]- 379.04594 186.9
[M+NH4]+ 398.08704 189.6
[M+K]+ 419.01638 185.3
[M+H-H2O]+ 363.05048 172.9
[M+HCOO]- 425.05142 197.2
[M+CH3COO]- 439.06707 213.1
[M+Na-2H]- 401.02789 179.2
[M]+ 380.05267 181.3
[M]- 380.05377 181.3
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

No patent data available for this compound.