CID 14400758

Brn 5663909

Structural Information

Molecular Formula
C22H22Cl2N6O3
SMILES
C1=CC(=CC=C1/C=N/NC(=O)CN2C=C(N=C2)C3=CC=C(C=C3)[N+](=O)[O-])N(CCCl)CCCl
InChI
InChI=1S/C22H22Cl2N6O3/c23-9-11-29(12-10-24)19-5-1-17(2-6-19)13-26-27-22(31)15-28-14-21(25-16-28)18-3-7-20(8-4-18)30(32)33/h1-8,13-14,16H,9-12,15H2,(H,27,31)/b26-13+
InChIKey
CWNDQDVPROAZOL-LGJNPRDNSA-N
Compound name
N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-[4-(4-nitrophenyl)imidazol-1-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.11304 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.12032 217.1
[M+Na]+ 511.10226 219.8
[M-H]- 487.10576 224.9
[M+NH4]+ 506.14686 223.2
[M+K]+ 527.07620 210.1
[M+H-H2O]+ 471.11030 209.8
[M+HCOO]- 533.11124 233.4
[M+CH3COO]- 547.12689 238.9
[M+Na-2H]- 509.08771 219.4
[M]+ 488.11249 221.3
[M]- 488.11359 221.3
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.