CID 44144874

Brn 5676723

Structural Information

Molecular Formula
C23H24Cl2N6O4
SMILES
COC1=C(C=C(C=C1)C2=CN(C=N2)CC(=O)N/N=C/C3=CC=C(C=C3)N(CCCl)CCCl)[N+](=O)[O-]
InChI
InChI=1S/C23H24Cl2N6O4/c1-35-22-7-4-18(12-21(22)31(33)34)20-14-29(16-26-20)15-23(32)28-27-13-17-2-5-19(6-3-17)30(10-8-24)11-9-25/h2-7,12-14,16H,8-11,15H2,1H3,(H,28,32)/b27-13+
InChIKey
CLUFGPDFSBYRPV-UVHMKAGCSA-N
Compound name
N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-[4-(4-methoxy-3-nitrophenyl)imidazol-1-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.1236 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.13088 218.1
[M+Na]+ 541.11282 230.2
[M+NH4]+ 536.15742 222.6
[M+K]+ 557.08676 226.6
[M-H]- 517.11632 224.3
[M+Na-2H]- 539.09827 225.0
[M]+ 518.12305 221.7
[M]- 518.12415 221.7
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.