PubChemLite - [4-(trifluoromethyl)phenyl]methyl 4-[(2-methyl-6-nitro-3h-imidazo[2,1-b]oxazol-2-yl)methyl]piperazine-1-carboxylate (C20H22F3N5O5)

Structural Information

Molecular Formula

SMILES

CC1(CN2C=C(N=C2O1)[N+](=O)[O-])CN3CCN(CC3)C(=O)OCC4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C20H22F3N5O5/c1-19(13-27-10-16(28(30)31)24-17(27)33-19)12-25-6-8-26(9-7-25)18(29)32-11-14-2-4-15(5-3-14)20(21,22)23/h2-5,10H,6-9,11-13H2,1H3

InChIKey

KXGRVKLVGQMYOK-UHFFFAOYSA-N

Compound name

[4-(trifluoromethyl)phenyl]methyl 4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazine-1-carboxylate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	470.16460	203.3
[M+Na]+	492.14654	207.6
[M-H]-	468.15004	205.9
[M+NH4]+	487.19114	209.5
[M+K]+	508.12048	200.8
[M+H-H2O]+	452.15458	195.6
[M+HCOO]-	514.15552	212.2
[M+CH3COO]-	528.17117	224.0
[M+Na-2H]-	490.13199	205.2
[M]+	469.15677	198.4
[M]-	469.15787	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.16460

203.3

[M+Na]+

492.14654

207.6

[M-H]-

468.15004

205.9

[M+NH4]+

487.19114

209.5

[M+K]+

508.12048

200.8

[M+H-H2O]+

452.15458

195.6

[M+HCOO]-

514.15552

212.2

[M+CH3COO]-

528.17117

224.0

[M+Na-2H]-

490.13199

205.2

[M]+

469.15677

198.4

[M]-

469.15787

198.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

[4-(trifluoromethyl)phenyl]methyl 4-[(2-methyl-6-nitro-3h-imidazo[2,1-b]oxazol-2-yl)methyl]piperazine-1-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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