PubChemLite - 863888-32-8 (C25H29ClN2O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCOCC2=CC=C(C=C2)COC3=C(C(=O)N(N=C3)C(C)(C)C)Cl

InChI

InChI=1S/C25H29ClN2O6S/c1-18-5-11-21(12-6-18)35(30,31)34-14-13-32-16-19-7-9-20(10-8-19)17-33-22-15-27-28(25(2,3)4)24(29)23(22)26/h5-12,15H,13-14,16-17H2,1-4H3

InChIKey

BCZRYTSGPHOLEG-UHFFFAOYSA-N

Compound name

2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl 4-methylbenzenesulfonate

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]+	521.15078	223.0
[M+Na]+	543.13272	231.0
[M-H]-	519.13622	230.5
[M+NH4]+	538.17732	227.6
[M+K]+	559.10666	225.4
[M+H-H2O]+	503.14076	212.4
[M+HCOO]-	565.14170	231.1
[M+CH3COO]-	579.15735	239.2
[M+Na-2H]-	541.11817	224.5
[M]+	520.14295	235.1
[M]-	520.14405	235.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.15078

223.0

[M+Na]+

543.13272

231.0

[M-H]-

519.13622

230.5

[M+NH4]+

538.17732

227.6

[M+K]+

559.10666

225.4

[M+H-H2O]+

503.14076

212.4

[M+HCOO]-

565.14170

231.1

[M+CH3COO]-

579.15735

239.2

[M+Na-2H]-

541.11817

224.5

[M]+

520.14295

235.1

[M]-

520.14405

235.1

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

863888-32-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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