CID 172077

67990-28-7

Structural Information

Molecular Formula
C24H18N4O11S3
SMILES
C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C24H18N4O11S3/c25-24-19-4-2-1-3-18(19)23(42(37,38)39)13-20(24)27-26-16-9-7-14(21(11-16)40(31,32)33)5-6-15-8-10-17(28(29)30)12-22(15)41(34,35)36/h1-13H,25H2,(H,31,32,33)(H,34,35,36)(H,37,38,39)
InChIKey
KMGPTWVULHDAFC-UHFFFAOYSA-N
Compound name
4-amino-3-[[4-[2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.0134 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.02068 223.2
[M+Na]+ 657.00262 226.6
[M+NH4]+ 652.04722 223.6
[M+K]+ 672.97656 224.6
[M-H]- 633.00612 225.2
[M+Na-2H]- 654.98807 245.7
[M]+ 634.01285 225.4
[M]- 634.01395 225.4
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.