CID 6480801

4-[4-(chloromethyl)phenyl]-3-[2-(2-methyl-5-nitro-imidazol-1-yl)ethyl]-n-phenyl-thiazol-2-imine

Structural Information

Molecular Formula
C22H20ClN5O2S
SMILES
CC1=NC=C(N1CCN2C(=CSC2=NC3=CC=CC=C3)C4=CC=C(C=C4)CCl)[N+](=O)[O-]
InChI
InChI=1S/C22H20ClN5O2S/c1-16-24-14-21(28(29)30)26(16)11-12-27-20(18-9-7-17(13-23)8-10-18)15-31-22(27)25-19-5-3-2-4-6-19/h2-10,14-15H,11-13H2,1H3
InChIKey
WKZZYYQXVAABIV-UHFFFAOYSA-N
Compound name
4-[4-(chloromethyl)phenyl]-3-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-N-phenyl-1,3-thiazol-2-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

453.10263 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.10991 209.7
[M+Na]+ 476.09185 218.5
[M-H]- 452.09535 221.5
[M+NH4]+ 471.13645 218.8
[M+K]+ 492.06579 206.6
[M+H-H2O]+ 436.09989 203.3
[M+HCOO]- 498.10083 226.6
[M+CH3COO]- 512.11648 225.4
[M+Na-2H]- 474.07730 209.9
[M]+ 453.10208 215.2
[M]- 453.10318 215.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.