CID 3046328

Brn 0858674

Structural Information

Molecular Formula
C17H22Cl2N4O4S
SMILES
CCOC(=O)C1=C(N=CN1C)NS(=O)(=O)C2=CC=C(C=C2)N(CCCl)CCCl
InChI
InChI=1S/C17H22Cl2N4O4S/c1-3-27-17(24)15-16(20-12-22(15)2)21-28(25,26)14-6-4-13(5-7-14)23(10-8-18)11-9-19/h4-7,12,21H,3,8-11H2,1-2H3
InChIKey
GAKVYGXNJSSBCP-UHFFFAOYSA-N
Compound name
ethyl 5-[[4-[bis(2-chloroethyl)amino]phenyl]sulfonylamino]-3-methylimidazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.07388 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.08116 201.0
[M+Na]+ 471.06310 208.3
[M-H]- 447.06660 206.6
[M+NH4]+ 466.10770 211.3
[M+K]+ 487.03704 203.3
[M+H-H2O]+ 431.07114 193.4
[M+HCOO]- 493.07208 209.1
[M+CH3COO]- 507.08773 230.3
[M+Na-2H]- 469.04855 200.2
[M]+ 448.07333 211.4
[M]- 448.07443 211.4
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.