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 224.1
[M+Na]+ 541.11282 226.9
[M-H]- 517.11632 232.3
[M+NH4]+ 536.15742 229.2
[M+K]+ 557.08676 217.9
[M+H-H2O]+ 501.12086 216.9
[M+HCOO]- 563.12180 240.2
[M+CH3COO]- 577.13745 244.9
[M+Na-2H]- 539.09827 225.6
[M]+ 518.12305 230.3
[M]- 518.12415 230.3
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.