CID 5278872

(2r)-2-methyl-6-nitro-2-[[4-[4-[(e)-3-(2,4,5-trichlorophenyl)allyl]piperazin-1-yl]phenoxy]methyl]-3h-imidazo[2,1-b]oxazole

Structural Information

Molecular Formula
C26H26Cl3N5O4
SMILES
C[C@@]1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)N4CCN(CC4)C/C=C/C5=CC(=C(C=C5Cl)Cl)Cl
InChI
InChI=1S/C26H26Cl3N5O4/c1-26(16-33-15-24(34(35)36)30-25(33)38-26)17-37-20-6-4-19(5-7-20)32-11-9-31(10-12-32)8-2-3-18-13-22(28)23(29)14-21(18)27/h2-7,13-15H,8-12,16-17H2,1H3/b3-2+/t26-/m1/s1
InChIKey
CNTQNMPAJMPWCB-DXPVHIICSA-N
Compound name
(2R)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-(2,4,5-trichlorophenyl)prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

577.10504 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.11232 237.2
[M+Na]+ 600.09426 241.5
[M-H]- 576.09776 243.0
[M+NH4]+ 595.13886 240.1
[M+K]+ 616.06820 231.8
[M+H-H2O]+ 560.10230 228.6
[M+HCOO]- 622.10324 234.7
[M+CH3COO]- 636.11889 241.8
[M+Na-2H]- 598.07971 232.6
[M]+ 577.10449 238.8
[M]- 577.10559 238.8
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.