CID 59147

101931-38-8

Structural Information

Molecular Formula
C20H19Cl2N3O3S
SMILES
C1=CC(=CC=C1N=NC2=CC3=C(C=C2)C=C(C=C3)S(=O)(=O)O)N(CCCl)CCCl
InChI
InChI=1S/C20H19Cl2N3O3S/c21-9-11-25(12-10-22)19-6-4-17(5-7-19)23-24-18-3-1-16-14-20(29(26,27)28)8-2-15(16)13-18/h1-8,13-14H,9-12H2,(H,26,27,28)
InChIKey
ZTJISAAUEAKLNY-UHFFFAOYSA-N
Compound name
6-[[4-[bis(2-chloroethyl)amino]phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.05243 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.05971 201.5
[M+Na]+ 474.04165 209.3
[M-H]- 450.04515 210.8
[M+NH4]+ 469.08625 213.7
[M+K]+ 490.01559 203.1
[M+H-H2O]+ 434.04969 193.9
[M+HCOO]- 496.05063 213.4
[M+CH3COO]- 510.06628 236.2
[M+Na-2H]- 472.02710 206.6
[M]+ 451.05188 211.1
[M]- 451.05298 211.1
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.