CID 6480797

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

Structural Information

Molecular Formula
C21H18N6O4S
SMILES
CC1=NC=C(N1CCN2C(=CSC2=NC3=CC=CC=C3)C4=CC=C(C=C4)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C21H18N6O4S/c1-15-22-13-20(27(30)31)24(15)11-12-25-19(16-7-9-18(10-8-16)26(28)29)14-32-21(25)23-17-5-3-2-4-6-17/h2-10,13-14H,11-12H2,1H3
InChIKey
GEFIIAOVWHZCPE-UHFFFAOYSA-N
Compound name
3-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

450.11102 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.11830 207.0
[M+Na]+ 473.10024 212.0
[M-H]- 449.10374 218.8
[M+NH4]+ 468.14484 213.4
[M+K]+ 489.07418 197.9
[M+H-H2O]+ 433.10828 204.0
[M+HCOO]- 495.10922 228.4
[M+CH3COO]- 509.12487 220.9
[M+Na-2H]- 471.08569 211.7
[M]+ 450.11047 206.8
[M]- 450.11157 206.8
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.