CID 135499469

5-hydroxy-2-(4-methoxyphenyl)-7-sulfo-benzo[h]quinoline-4-carboxylic acid

Structural Information

Molecular Formula
C21H15NO7S
SMILES
COC1=CC=C(C=C1)C2=NC3=C4C=CC=C(C4=CC(=C3C(=C2)C(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C21H15NO7S/c1-29-12-7-5-11(6-8-12)16-9-15(21(24)25)19-17(23)10-14-13(20(19)22-16)3-2-4-18(14)30(26,27)28/h2-10,23H,1H3,(H,24,25)(H,26,27,28)
InChIKey
SQAVTZXCLAIVHB-UHFFFAOYSA-N
Compound name
5-hydroxy-2-(4-methoxyphenyl)-7-sulfobenzo[h]quinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.05692 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.06420 194.7
[M+Na]+ 448.04614 204.3
[M-H]- 424.04964 199.0
[M+NH4]+ 443.09074 203.4
[M+K]+ 464.02008 199.5
[M+H-H2O]+ 408.05418 186.5
[M+HCOO]- 470.05512 205.4
[M+CH3COO]- 484.07077 219.9
[M+Na-2H]- 446.03159 200.1
[M]+ 425.05637 201.4
[M]- 425.05747 201.4
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.