CID 372078

Nsc646942

Structural Information

Molecular Formula
C15H11N3O7S2
SMILES
C1=CC(=CC(=C1)S(=O)(=O)O)N=NC2=CC(=C3C=CC=NC3=C2O)S(=O)(=O)O
InChI
InChI=1S/C15H11N3O7S2/c19-15-12(18-17-9-3-1-4-10(7-9)26(20,21)22)8-13(27(23,24)25)11-5-2-6-16-14(11)15/h1-8,19H,(H,20,21,22)(H,23,24,25)
InChIKey
FZRPSKFJNVOYPO-UHFFFAOYSA-N
Compound name
8-hydroxy-7-[(3-sulfophenyl)diazenyl]quinoline-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.00385 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.01113 187.3
[M+Na]+ 431.99307 195.5
[M-H]- 407.99657 191.9
[M+NH4]+ 427.03767 196.1
[M+K]+ 447.96701 190.1
[M+H-H2O]+ 392.00111 179.5
[M+HCOO]- 454.00205 198.4
[M+CH3COO]- 468.01770 218.2
[M+Na-2H]- 429.97852 196.5
[M]+ 409.00330 192.2
[M]- 409.00440 192.2
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.