PubChemLite - 89258-19-5 (C26H22ClN3O4S)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(=O)CNN4C(C(C4=O)Cl)C5=CC=C(C=C5)OC

InChI

InChI=1S/C26H22ClN3O4S/c1-15(31)17-9-12-22-20(13-17)29(19-5-3-4-6-21(19)35-22)23(32)14-28-30-25(24(27)26(30)33)16-7-10-18(34-2)11-8-16/h3-13,24-25,28H,14H2,1-2H3

InChIKey

GEGPPBAMOFJJGD-UHFFFAOYSA-N

Compound name

1-[[2-(2-acetylphenothiazin-10-yl)-2-oxoethyl]amino]-3-chloro-4-(4-methoxyphenyl)azetidin-2-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]+	508.10924	212.9
[M+Na]+	530.09118	218.1
[M-H]-	506.09468	219.6
[M+NH4]+	525.13578	212.9
[M+K]+	546.06512	215.3
[M+H-H2O]+	490.09922	196.2
[M+HCOO]-	552.10016	217.1
[M+CH3COO]-	566.11581	218.8
[M+Na-2H]-	528.07663	211.4
[M]+	507.10141	226.9
[M]-	507.10251	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.10924

212.9

[M+Na]+

530.09118

218.1

[M-H]-

506.09468

219.6

[M+NH4]+

525.13578

212.9

[M+K]+

546.06512

215.3

[M+H-H2O]+

490.09922

196.2

[M+HCOO]-

552.10016

217.1

[M+CH3COO]-

566.11581

218.8

[M+Na-2H]-

528.07663

211.4

[M]+

507.10141

226.9

[M]-

507.10251

226.9

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

89258-19-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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