CID 44147966

Brn 5649648

Structural Information

Molecular Formula
C22H22BrCl2N5O
SMILES
C1=CC(=CC=C1/C=N/NC(=O)CN2C=C(N=C2)C3=CC=C(C=C3)Br)N(CCCl)CCCl
InChI
InChI=1S/C22H22BrCl2N5O/c23-19-5-3-18(4-6-19)21-14-29(16-26-21)15-22(31)28-27-13-17-1-7-20(8-2-17)30(11-9-24)12-10-25/h1-8,13-14,16H,9-12,15H2,(H,28,31)/b27-13+
InChIKey
RLCGSBHMACFWNV-UVHMKAGCSA-N
Compound name
N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-[4-(4-bromophenyl)imidazol-1-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.03845 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.04573 211.8
[M+Na]+ 544.02767 220.7
[M-H]- 520.03117 222.2
[M+NH4]+ 539.07227 222.4
[M+K]+ 560.00161 205.6
[M+H-H2O]+ 504.03571 206.4
[M+HCOO]- 566.03665 225.3
[M+CH3COO]- 580.05230 243.6
[M+Na-2H]- 542.01312 213.3
[M]+ 521.03790 235.5
[M]- 521.03900 235.5
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.