CID 135416115

Nsc 45588

Structural Information

Molecular Formula
C21H15N5O5S
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)N2)N=NC3=CC=C(C=C3)N=NC4=CC=C(C=C4)S(=O)(=O)O)O
InChI
InChI=1S/C21H15N5O5S/c27-20-17-3-1-2-4-18(17)22-21(28)19(20)26-25-14-7-5-13(6-8-14)23-24-15-9-11-16(12-10-15)32(29,30)31/h1-12H,(H2,22,27,28)(H,29,30,31)
InChIKey
QPJSTTPQEFBUTQ-UHFFFAOYSA-N
Compound name
4-[[4-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)diazenyl]phenyl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

449.07938 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.08666 200.1
[M+Na]+ 472.06860 208.1
[M-H]- 448.07210 211.0
[M+NH4]+ 467.11320 207.8
[M+K]+ 488.04254 202.7
[M+H-H2O]+ 432.07664 188.9
[M+HCOO]- 494.07758 221.9
[M+CH3COO]- 508.09323 238.7
[M+Na-2H]- 470.05405 209.7
[M]+ 449.07883 204.0
[M]- 449.07993 204.0
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

patents stripe