CID 6480794

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

Structural Information

Molecular Formula
C21H19N5O2S
SMILES
CC1=NC=C(N1CCN2C(=CSC2=NC3=CC=CC=C3)C4=CC=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C21H19N5O2S/c1-16-22-14-20(26(27)28)24(16)12-13-25-19(17-8-4-2-5-9-17)15-29-21(25)23-18-10-6-3-7-11-18/h2-11,14-15H,12-13H2,1H3
InChIKey
AIZLWQUXVPOIPD-UHFFFAOYSA-N
Compound name
3-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-N,4-diphenyl-1,3-thiazol-2-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

405.12595 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.13323 195.4
[M+Na]+ 428.11517 203.7
[M-H]- 404.11867 207.5
[M+NH4]+ 423.15977 205.5
[M+K]+ 444.08911 192.9
[M+H-H2O]+ 388.12321 188.9
[M+HCOO]- 450.12415 217.6
[M+CH3COO]- 464.13980 218.1
[M+Na-2H]- 426.10062 197.6
[M]+ 405.12540 198.2
[M]- 405.12650 198.2
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.