CID 14400757

Brn 5649647

Structural Information

Molecular Formula
C22H22Cl3N5O
SMILES
C1=CC(=CC=C1/C=N/NC(=O)CN2C=C(N=C2)C3=CC=C(C=C3)Cl)N(CCCl)CCCl
InChI
InChI=1S/C22H22Cl3N5O/c23-9-11-30(12-10-24)20-7-1-17(2-8-20)13-27-28-22(31)15-29-14-21(26-16-29)18-3-5-19(25)6-4-18/h1-8,13-14,16H,9-12,15H2,(H,28,31)/b27-13+
InChIKey
LILIJXFPECAKJR-UVHMKAGCSA-N
Compound name
N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-[4-(4-chlorophenyl)imidazol-1-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.089 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.09628 214.1
[M+Na]+ 500.07822 220.1
[M-H]- 476.08172 221.0
[M+NH4]+ 495.12282 222.5
[M+K]+ 516.05216 212.6
[M+H-H2O]+ 460.08626 202.8
[M+HCOO]- 522.08720 224.2
[M+CH3COO]- 536.10285 241.5
[M+Na-2H]- 498.06367 213.1
[M]+ 477.08845 220.5
[M]- 477.08955 220.5
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.