CID 1270181

Chembl175828

Structural Information

Molecular Formula
C21H12O6
SMILES
C1=CC=C2C(=C1)C(=O)C(=CC3=CC=C(O3)C4=CC(=C(C=C4)O)C(=O)O)C2=O
InChI
InChI=1S/C21H12O6/c22-17-7-5-11(9-15(17)21(25)26)18-8-6-12(27-18)10-16-19(23)13-3-1-2-4-14(13)20(16)24/h1-10,22H,(H,25,26)
InChIKey
MIMODCWGTPVIBH-UHFFFAOYSA-N
Compound name
5-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

360.0634 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.07068 180.1
[M+Na]+ 383.05262 189.6
[M-H]- 359.05612 190.7
[M+NH4]+ 378.09722 194.6
[M+K]+ 399.02656 185.3
[M+H-H2O]+ 343.06066 174.5
[M+HCOO]- 405.06160 200.2
[M+CH3COO]- 419.07725 210.0
[M+Na-2H]- 381.03807 178.7
[M]+ 360.06285 182.7
[M]- 360.06395 182.7
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