CID 13309794

7-chloroquinoline-3,8-dicarboxylic acid

Structural Information

Molecular Formula
C11H6ClNO4
SMILES
C1=CC(=C(C2=NC=C(C=C21)C(=O)O)C(=O)O)Cl
InChI
InChI=1S/C11H6ClNO4/c12-7-2-1-5-3-6(10(14)15)4-13-9(5)8(7)11(16)17/h1-4H,(H,14,15)(H,16,17)
InChIKey
ZYIDIAPHYHJMCU-UHFFFAOYSA-N
Compound name
7-chloroquinoline-3,8-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

485
Patents

250.99854 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.00582 146.4
[M+Na]+ 273.98776 156.7
[M-H]- 249.99126 147.8
[M+NH4]+ 269.03236 162.9
[M+K]+ 289.96170 152.2
[M+H-H2O]+ 233.99580 141.2
[M+HCOO]- 295.99674 160.6
[M+CH3COO]- 310.01239 188.3
[M+Na-2H]- 271.97321 151.3
[M]+ 250.99799 149.2
[M]- 250.99909 149.2
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