CID 113707

63680-64-8

Structural Information

Molecular Formula
C17H13N3O8S
SMILES
C1=CC2=C(C=C(C(=C2N=C1)O)NC(=O)C(C3=CC=C(C=C3)[N+](=O)[O-])O)S(=O)(=O)O
InChI
InChI=1S/C17H13N3O8S/c21-15(9-3-5-10(6-4-9)20(24)25)17(23)19-12-8-13(29(26,27)28)11-2-1-7-18-14(11)16(12)22/h1-8,15,21-22H,(H,19,23)(H,26,27,28)
InChIKey
WGQVDPIFEHJAHO-UHFFFAOYSA-N
Compound name
8-hydroxy-7-[[2-hydroxy-2-(4-nitrophenyl)acetyl]amino]quinoline-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.04233 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.04961 183.7
[M+Na]+ 442.03155 187.3
[M-H]- 418.03505 186.0
[M+NH4]+ 437.07615 189.4
[M+K]+ 458.00549 179.5
[M+H-H2O]+ 402.03959 179.9
[M+HCOO]- 464.04053 195.4
[M+CH3COO]- 478.05618 211.2
[M+Na-2H]- 440.01700 191.4
[M]+ 419.04178 183.0
[M]- 419.04288 183.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.