CID 44154297

Brn 5649646

Structural Information

Molecular Formula
C22H22Cl2FN5O
SMILES
C1=CC(=CC=C1/C=N/NC(=O)CN2C=C(N=C2)C3=CC=C(C=C3)F)N(CCCl)CCCl
InChI
InChI=1S/C22H22Cl2FN5O/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
KDOZCJFNMMGZIL-UVHMKAGCSA-N
Compound name
N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-[4-(4-fluorophenyl)imidazol-1-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.11853 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.12581 209.7
[M+Na]+ 484.10775 215.8
[M-H]- 460.11125 216.7
[M+NH4]+ 479.15235 218.5
[M+K]+ 500.08169 208.2
[M+H-H2O]+ 444.11579 197.2
[M+HCOO]- 506.11673 224.4
[M+CH3COO]- 520.13238 240.4
[M+Na-2H]- 482.09320 209.4
[M]+ 461.11798 214.9
[M]- 461.11908 214.9
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.