CID 169824

36867-70-6

Structural Information

Molecular Formula
C23H19N5O7S2
SMILES
CC1=C(C=CC(=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)N)S(=O)(=O)O)N=NC4=CC=C(C=C4)S(=O)(=O)O
InChI
InChI=1S/C23H19N5O7S2/c1-13-10-17(5-9-20(13)27-25-16-3-6-18(7-4-16)36(30,31)32)26-28-22-21(37(33,34)35)12-14-11-15(24)2-8-19(14)23(22)29/h2-12,29H,24H2,1H3,(H,30,31,32)(H,33,34,35)
InChIKey
VUYYBPQNFOUNSL-UHFFFAOYSA-N
Compound name
7-amino-4-hydroxy-3-[[3-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.0726 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.07988 218.5
[M+Na]+ 564.06182 227.8
[M+NH4]+ 559.10642 221.7
[M+K]+ 580.03576 220.6
[M-H]- 540.06532 223.9
[M+Na-2H]- 562.04727 226.7
[M]+ 541.07205 221.9
[M]- 541.07315 221.9
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.