CID 136170997

C.i. direct orange 3

Structural Information

Molecular Formula
C29H22N8O10S2
SMILES
C1=CC(=CC=C1C(=O)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=CC=C(C=C4)S(=O)(=O)O)S(=O)(=O)O)N=NC5=CC(=C(C=C5N)N)[N+](=O)[O-]
InChI
InChI=1S/C29H22N8O10S2/c30-22-13-23(31)25(37(40)41)14-24(22)35-33-17-3-1-15(2-4-17)29(39)32-19-7-10-21-16(11-19)12-26(49(45,46)47)27(28(21)38)36-34-18-5-8-20(9-6-18)48(42,43)44/h1-14,38H,30-31H2,(H,32,39)(H,42,43,44)(H,45,46,47)
InChIKey
AHQKZZLVFSIJJV-UHFFFAOYSA-N
Compound name
7-[[4-[(2,4-diamino-5-nitrophenyl)diazenyl]benzoyl]amino]-4-hydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

706.09 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.09728 249.5
[M+Na]+ 729.07922 260.2
[M-H]- 705.08272 254.1
[M+NH4]+ 724.12382 257.0
[M+K]+ 745.05316 253.3
[M+H-H2O]+ 689.08726 235.1
[M+HCOO]- 751.08820 258.1
[M+CH3COO]- 765.10385 283.9
[M+Na-2H]- 727.06467 288.5
[M]+ 706.08945 303.7
[M]- 706.09055 303.7
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.