CID 4187415

8-sulfoquinoline-2,4-dicarboxylic acid

Structural Information

Molecular Formula
C11H7NO7S
SMILES
C1=CC2=C(C(=C1)S(=O)(=O)O)N=C(C=C2C(=O)O)C(=O)O
InChI
InChI=1S/C11H7NO7S/c13-10(14)6-4-7(11(15)16)12-9-5(6)2-1-3-8(9)20(17,18)19/h1-4H,(H,13,14)(H,15,16)(H,17,18,19)
InChIKey
DDNMJOPNGRPATA-UHFFFAOYSA-N
Compound name
8-sulfoquinoline-2,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

22
Patents

296.99432 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.00160 157.4
[M+Na]+ 319.98354 166.0
[M-H]- 295.98704 157.3
[M+NH4]+ 315.02814 170.3
[M+K]+ 335.95748 162.8
[M+H-H2O]+ 279.99158 151.8
[M+HCOO]- 341.99252 168.5
[M+CH3COO]- 356.00817 192.0
[M+Na-2H]- 317.96899 161.6
[M]+ 296.99377 160.8
[M]- 296.99487 160.8
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

patents stripe