CID 3046327

Brn 0865989

Structural Information

Molecular Formula
C21H29Cl2N5O3
SMILES
CCCCN1C(=NC(=C1C(=O)NC2=CC=C(C=C2)N(CCCl)CCCl)[N+](=O)[O-])CCC
InChI
InChI=1S/C21H29Cl2N5O3/c1-3-5-13-27-18(6-4-2)25-20(28(30)31)19(27)21(29)24-16-7-9-17(10-8-16)26(14-11-22)15-12-23/h7-10H,3-6,11-15H2,1-2H3,(H,24,29)
InChIKey
MRKNWPVJURUVGD-UHFFFAOYSA-N
Compound name
N-[4-[bis(2-chloroethyl)amino]phenyl]-3-butyl-5-nitro-2-propylimidazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.16473 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.17201 216.4
[M+Na]+ 492.15395 220.0
[M-H]- 468.15745 220.1
[M+NH4]+ 487.19855 224.1
[M+K]+ 508.12789 210.3
[M+H-H2O]+ 452.16199 211.3
[M+HCOO]- 514.16293 229.4
[M+CH3COO]- 528.17858 235.4
[M+Na-2H]- 490.13940 215.1
[M]+ 469.16418 222.5
[M]- 469.16528 222.5
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.