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 218.1
[M+Na]+ 527.12569 224.4
[M-H]- 503.12919 223.3
[M+NH4]+ 522.17029 226.4
[M+K]+ 543.09963 218.7
[M+H-H2O]+ 487.13373 210.0
[M+HCOO]- 549.13467 224.9
[M+CH3COO]- 563.15032 242.8
[M+Na-2H]- 525.11114 214.9
[M]+ 504.13592 230.2
[M]- 504.13702 230.2
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.