CID 135570892

24014-78-6

Structural Information

Molecular Formula
C19H18ClN3O6S
SMILES
CCCCN1C2=CC=CC=C2C(=C(C1=O)N=NC3=C(C(=CC(=C3)Cl)S(=O)(=O)O)O)O
InChI
InChI=1S/C19H18ClN3O6S/c1-2-3-8-23-14-7-5-4-6-12(14)17(24)16(19(23)26)22-21-13-9-11(20)10-15(18(13)25)30(27,28)29/h4-7,9-10,24-25H,2-3,8H2,1H3,(H,27,28,29)
InChIKey
CDBCJUOSCZAERS-UHFFFAOYSA-N
Compound name
3-[(1-butyl-4-hydroxy-2-oxoquinolin-3-yl)diazenyl]-5-chloro-2-hydroxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.0605 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.067776 200.1
[M+Na]+ 474.049718 210.1
[M-H]- 450.053224 206.1
[M+NH4]+ 469.094323 209.2
[M+K]+ 490.023658 204.1
[M+H-H2O]+ 434.057760 192.4
[M+HCOO]- 496.058701 212.0
[M+CH3COO]- 510.074351 231.3
[M+Na-2H]- 472.035166 204.0
[M]+ 451.05995142 209.2
[M]- 451.06104858 209.2
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.