CID 10620751

Chembl435197

Structural Information

Molecular Formula
C19H12N2O8
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C2=CC(=C(C(=O)C(=C2O)O)O)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C19H12N2O8/c22-16-14(10-3-1-5-12(7-10)20(26)27)9-15(17(23)19(25)18(16)24)11-4-2-6-13(8-11)21(28)29/h1-9H,(H3,22,23,24,25)
InChIKey
LCBCFADAPGYWNM-UHFFFAOYSA-N
Compound name
2,3,7-trihydroxy-4,6-bis(3-nitrophenyl)cyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

396.05936 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.06664 194.4
[M+Na]+ 419.04858 197.8
[M-H]- 395.05208 202.2
[M+NH4]+ 414.09318 200.5
[M+K]+ 435.02252 193.1
[M+H-H2O]+ 379.05662 194.3
[M+HCOO]- 441.05756 214.3
[M+CH3COO]- 455.07321 205.2
[M+Na-2H]- 417.03403 198.4
[M]+ 396.05881 188.8
[M]- 396.05991 188.8
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.