CID 59122

101931-20-8

Structural Information

Molecular Formula
C20H19Cl2N3O6S2
SMILES
C1=CC2=C(C=C(C=C2S(=O)(=O)O)N=NC3=CC=C(C=C3)N(CCCl)CCCl)C(=C1)S(=O)(=O)O
InChI
InChI=1S/C20H19Cl2N3O6S2/c21-8-10-25(11-9-22)16-6-4-14(5-7-16)23-24-15-12-18-17(20(13-15)33(29,30)31)2-1-3-19(18)32(26,27)28/h1-7,12-13H,8-11H2,(H,26,27,28)(H,29,30,31)
InChIKey
AZKAYVZYOJQXRF-UHFFFAOYSA-N
Compound name
3-[[4-[bis(2-chloroethyl)amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.0092 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.01648 213.2
[M+Na]+ 553.99842 219.8
[M-H]- 530.00192 220.9
[M+NH4]+ 549.04302 221.3
[M+K]+ 569.97236 214.0
[M+H-H2O]+ 514.00646 206.9
[M+HCOO]- 576.00740 217.8
[M+CH3COO]- 590.02305 244.4
[M+Na-2H]- 551.98387 220.1
[M]+ 531.00865 223.9
[M]- 531.00975 223.9
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.