CID 44149339

Brn 5682365

Structural Information

Molecular Formula
C25H28Cl2N6O4
SMILES
CCCOC1=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/C25H28Cl2N6O4/c1-2-13-37-24-8-5-20(14-23(24)33(35)36)22-16-31(18-28-22)17-25(34)30-29-15-19-3-6-21(7-4-19)32(11-9-26)12-10-27/h3-8,14-16,18H,2,9-13,17H2,1H3,(H,30,34)/b29-15+
InChIKey
AKAYMBAQFBDRIR-WKULSOCRSA-N
Compound name
N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-[4-(3-nitro-4-propoxyphenyl)imidazol-1-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.1549 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.16218 232.9
[M+Na]+ 569.14412 234.8
[M-H]- 545.14762 240.7
[M+NH4]+ 564.18872 236.9
[M+K]+ 585.11806 225.4
[M+H-H2O]+ 529.15216 225.3
[M+HCOO]- 591.15310 248.3
[M+CH3COO]- 605.16875 250.5
[M+Na-2H]- 567.12957 233.5
[M]+ 546.15435 239.7
[M]- 546.15545 239.7
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.