CID 3046326

Brn 0725473

Structural Information

Molecular Formula
C19H25Cl2N5O3
SMILES
CCCN1C(=NC(=C1C(=O)NC2=CC=C(C=C2)N(CCCl)CCCl)[N+](=O)[O-])CC
InChI
InChI=1S/C19H25Cl2N5O3/c1-3-11-25-16(4-2)23-18(26(28)29)17(25)19(27)22-14-5-7-15(8-6-14)24(12-9-20)13-10-21/h5-8H,3-4,9-13H2,1-2H3,(H,22,27)
InChIKey
GSWQNPLDHPGHJY-UHFFFAOYSA-N
Compound name
N-[4-[bis(2-chloroethyl)amino]phenyl]-2-ethyl-5-nitro-3-propylimidazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.13345 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.14073 207.3
[M+Na]+ 464.12267 211.7
[M-H]- 440.12617 211.4
[M+NH4]+ 459.16727 216.2
[M+K]+ 480.09661 202.5
[M+H-H2O]+ 424.13071 202.6
[M+HCOO]- 486.13165 221.0
[M+CH3COO]- 500.14730 229.7
[M+Na-2H]- 462.10812 207.0
[M]+ 441.13290 212.7
[M]- 441.13400 212.7
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.