PubChemLite - 2-butoxy-6-[1-(4-chloro-benzyloxy)-2-imidazol-1-yl-ethyl]-4-methyl-4h-benzo[1,4]thiazin-3-one (C25H28ClN3O3S)

Structural Information

Molecular Formula

SMILES

CCCCOC1C(=O)N(C2=C(S1)C=CC(=C2)C(CN3C=CN=C3)OCC4=CC=C(C=C4)Cl)C

InChI

InChI=1S/C25H28ClN3O3S/c1-3-4-13-31-25-24(30)28(2)21-14-19(7-10-23(21)33-25)22(15-29-12-11-27-17-29)32-16-18-5-8-20(26)9-6-18/h5-12,14,17,22,25H,3-4,13,15-16H2,1-2H3

InChIKey

DVTJLMDULRDRFG-UHFFFAOYSA-N

Compound name

2-butoxy-6-[1-[(4-chlorophenyl)methoxy]-2-imidazol-1-ylethyl]-4-methyl-1,4-benzothiazin-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]+	486.16128	216.0
[M+Na]+	508.14322	223.1
[M-H]-	484.14672	222.1
[M+NH4]+	503.18782	223.5
[M+K]+	524.11716	215.8
[M+H-H2O]+	468.15126	205.6
[M+HCOO]-	530.15220	222.0
[M+CH3COO]-	544.16785	223.0
[M+Na-2H]-	506.12867	211.8
[M]+	485.15345	223.6
[M]-	485.15455	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.16128

216.0

[M+Na]+

508.14322

223.1

[M-H]-

484.14672

222.1

[M+NH4]+

503.18782

223.5

[M+K]+

524.11716

215.8

[M+H-H2O]+

468.15126

205.6

[M+HCOO]-

530.15220

222.0

[M+CH3COO]-

544.16785

223.0

[M+Na-2H]-

506.12867

211.8

[M]+

485.15345

223.6

[M]-

485.15455

223.6

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]thiazin-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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