CID 68234

Hexophan

Structural Information

Molecular Formula
C17H11NO5
SMILES
C1=CC=C2C(=C1)C(=CC(=N2)C3=CC(=C(C=C3)O)C(=O)O)C(=O)O
InChI
InChI=1S/C17H11NO5/c19-15-6-5-9(7-12(15)17(22)23)14-8-11(16(20)21)10-3-1-2-4-13(10)18-14/h1-8,19H,(H,20,21)(H,22,23)
InChIKey
KIWASCBIBBHEML-UHFFFAOYSA-N
Compound name
2-(3-carboxy-4-hydroxyphenyl)quinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

10
Patents

309.06372 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.07100 168.5
[M+Na]+ 332.05294 182.4
[M+NH4]+ 327.09754 174.4
[M+K]+ 348.02688 177.5
[M-H]- 308.05644 170.3
[M+Na-2H]- 330.03839 174.6
[M]+ 309.06317 170.8
[M]- 309.06427 170.8
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