CID 6479612

Chembl310321

Structural Information

Molecular Formula
C17H11N5O8
SMILES
C1=CC(=C(C2=C1C=CC(=N2)C(=O)NNC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])O)C(=O)O
InChI
InChI=1S/C17H11N5O8/c23-15-10(17(25)26)4-1-8-2-5-12(18-14(8)15)16(24)20-19-11-6-3-9(21(27)28)7-13(11)22(29)30/h1-7,19,23H,(H,20,24)(H,25,26)
InChIKey
PKZCZJOXJSYLGZ-UHFFFAOYSA-N
Compound name
2-[(2,4-dinitroanilino)carbamoyl]-8-hydroxyquinoline-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

413.06076 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.06804 181.1
[M+Na]+ 436.04998 183.0
[M-H]- 412.05348 184.9
[M+NH4]+ 431.09458 185.8
[M+K]+ 452.02392 172.5
[M+H-H2O]+ 396.05802 179.9
[M+HCOO]- 458.05896 201.3
[M+CH3COO]- 472.07461 213.1
[M+Na-2H]- 434.03543 190.5
[M]+ 413.06021 176.7
[M]- 413.06131 176.7
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

No patent data available for this compound.