CID 44153582

Brn 5680493

Structural Information

Molecular Formula
C24H26Cl2N6O4
SMILES
CCOC1=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/C24H26Cl2N6O4/c1-2-36-23-8-5-19(13-22(23)32(34)35)21-15-30(17-27-21)16-24(33)29-28-14-18-3-6-20(7-4-18)31(11-9-25)12-10-26/h3-8,13-15,17H,2,9-12,16H2,1H3,(H,29,33)/b28-14+
InChIKey
HTCUOPCMPYJKTD-CCVNUDIWSA-N
Compound name
N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-[4-(4-ethoxy-3-nitrophenyl)imidazol-1-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.1393 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.14658 228.5
[M+Na]+ 555.12852 230.9
[M-H]- 531.13202 236.5
[M+NH4]+ 550.17312 233.1
[M+K]+ 571.10246 221.6
[M+H-H2O]+ 515.13656 221.1
[M+HCOO]- 577.13750 244.3
[M+CH3COO]- 591.15315 247.7
[M+Na-2H]- 553.11397 229.6
[M]+ 532.13875 235.0
[M]- 532.13985 235.0
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.