CID 3046330

Brn 0726894

Structural Information

Molecular Formula
C21H30Cl2N4O4S
SMILES
CCCN1C(=NC(=C1C(=O)OCC)NS(=O)(=O)C2=CC=C(C=C2)N(CCCl)CCCl)CC
InChI
InChI=1S/C21H30Cl2N4O4S/c1-4-13-27-18(5-2)24-20(19(27)21(28)31-6-3)25-32(29,30)17-9-7-16(8-10-17)26(14-11-22)15-12-23/h7-10,25H,4-6,11-15H2,1-3H3
InChIKey
KDORBBOKYMQOGK-UHFFFAOYSA-N
Compound name
ethyl 5-[[4-[bis(2-chloroethyl)amino]phenyl]sulfonylamino]-2-ethyl-3-propylimidazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.13647 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.14375 219.3
[M+Na]+ 527.12569 228.4
[M+NH4]+ 522.17029 223.0
[M+K]+ 543.09963 222.2
[M-H]- 503.12919 219.9
[M+Na-2H]- 525.11114 222.0
[M]+ 504.13592 221.4
[M]- 504.13702 221.4
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.