CID 116919

Einecs 274-961-1

Structural Information

Molecular Formula
C20H20Cl2N4O3S
SMILES
C1=CC=C2C(=C1)C(=CC=C2N=NC3=C(C=C(C=C3)S(=O)(=O)NCCCl)Cl)NCCO
InChI
InChI=1S/C20H20Cl2N4O3S/c21-9-10-24-30(28,29)14-5-6-20(17(22)13-14)26-25-19-8-7-18(23-11-12-27)15-3-1-2-4-16(15)19/h1-8,13,23-24,27H,9-12H2
InChIKey
ZFEWUEDSAGGNJB-UHFFFAOYSA-N
Compound name
3-chloro-N-(2-chloroethyl)-4-[[4-(2-hydroxyethylamino)naphthalen-1-yl]diazenyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

466.06332 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.07060 204.0
[M+Na]+ 489.05254 211.5
[M-H]- 465.05604 212.0
[M+NH4]+ 484.09714 214.8
[M+K]+ 505.02648 204.3
[M+H-H2O]+ 449.06058 196.6
[M+HCOO]- 511.06152 216.4
[M+CH3COO]- 525.07717 239.6
[M+Na-2H]- 487.03799 210.0
[M]+ 466.06277 212.1
[M]- 466.06387 212.1
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

patents stripe