CID 14400754

Brn 5649032

Structural Information

Molecular Formula
C17H20Cl2N6O3
SMILES
CC1=NC(=CN1CC(=O)N/N=C/C2=CC=C(C=C2)N(CCCl)CCCl)[N+](=O)[O-]
InChI
InChI=1S/C17H20Cl2N6O3/c1-13-21-16(25(27)28)11-24(13)12-17(26)22-20-10-14-2-4-15(5-3-14)23(8-6-18)9-7-19/h2-5,10-11H,6-9,12H2,1H3,(H,22,26)/b20-10+
InChIKey
UBCDXYRFJAHEGV-KEBDBYFISA-N
Compound name
N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.09738 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.10466 201.5
[M+Na]+ 449.08660 205.7
[M-H]- 425.09010 206.9
[M+NH4]+ 444.13120 210.9
[M+K]+ 465.06054 197.2
[M+H-H2O]+ 409.09464 196.2
[M+HCOO]- 471.09558 218.4
[M+CH3COO]- 485.11123 228.5
[M+Na-2H]- 447.07205 203.8
[M]+ 426.09683 206.2
[M]- 426.09793 206.2
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.