PubChemLite - 2-butoxy-6-[1-(4-chloro-benzyloxy)-2-imidazol-1-yl-ethyl]-4-methyl-4h-benzo[1,4]oxazin-3-one (C25H28ClN3O4)

Structural Information

Molecular Formula

SMILES

CCCCOC1C(=O)N(C2=C(O1)C=CC(=C2)C(CN3C=CN=C3)OCC4=CC=C(C=C4)Cl)C

InChI

InChI=1S/C25H28ClN3O4/c1-3-4-13-31-25-24(30)28(2)21-14-19(7-10-22(21)33-25)23(15-29-12-11-27-17-29)32-16-18-5-8-20(26)9-6-18/h5-12,14,17,23,25H,3-4,13,15-16H2,1-2H3

InChIKey

DNYPCONFALUMSD-UHFFFAOYSA-N

Compound name

2-butoxy-6-[1-[(4-chlorophenyl)methoxy]-2-imidazol-1-ylethyl]-4-methyl-1,4-benzoxazin-3-one

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]+	470.18410	215.1
[M+Na]+	492.16604	221.8
[M-H]-	468.16954	221.6
[M+NH4]+	487.21064	220.9
[M+K]+	508.13998	216.4
[M+H-H2O]+	452.17408	203.1
[M+HCOO]-	514.17502	224.6
[M+CH3COO]-	528.19067	234.4
[M+Na-2H]-	490.15149	212.8
[M]+	469.17627	222.2
[M]-	469.17737	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.18410

215.1

[M+Na]+

492.16604

221.8

[M-H]-

468.16954

221.6

[M+NH4]+

487.21064

220.9

[M+K]+

508.13998

216.4

[M+H-H2O]+

452.17408

203.1

[M+HCOO]-

514.17502

224.6

[M+CH3COO]-

528.19067

234.4

[M+Na-2H]-

490.15149

212.8

[M]+

469.17627

222.2

[M]-

469.17737

222.2

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

2-butoxy-6-[1-(4-chloro-benzyloxy)-2-imidazol-1-yl-ethyl]-4-methyl-4h-benzo[1,4]oxazin-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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