CID 3046333

Brn 0946832

Structural Information

Molecular Formula
C21H31Cl2N5O3S
SMILES
CCCCN1C(=NC(=C1C(=O)N)NS(=O)(=O)C2=CC=C(C=C2)N(CCCl)CCCl)CCC
InChI
InChI=1S/C21H31Cl2N5O3S/c1-3-5-13-28-18(6-4-2)25-21(19(28)20(24)29)26-32(30,31)17-9-7-16(8-10-17)27(14-11-22)15-12-23/h7-10,26H,3-6,11-15H2,1-2H3,(H2,24,29)
InChIKey
CWTTYJZQNYSWCB-UHFFFAOYSA-N
Compound name
5-[[4-[bis(2-chloroethyl)amino]phenyl]sulfonylamino]-3-butyl-2-propylimidazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.15247 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.15975 219.6
[M+Na]+ 526.14169 225.0
[M-H]- 502.14519 224.1
[M+NH4]+ 521.18629 227.3
[M+K]+ 542.11563 218.4
[M+H-H2O]+ 486.14973 211.3
[M+HCOO]- 548.15067 226.4
[M+CH3COO]- 562.16632 246.0
[M+Na-2H]- 524.12714 215.9
[M]+ 503.15192 228.7
[M]- 503.15302 228.7
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.