623936-32-3 (C29H33N3O3S2)

Structural Information

Molecular Formula

SMILES

CCOCCCN1C(=O)/C(=C/C2=CN(N=C2C3=C(C(=CC=C3)OCC(C)C)C)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C29H33N3O3S2/c1-5-34-16-10-15-31-28(33)26(37-29(31)36)17-22-18-32(23-11-7-6-8-12-23)30-27(22)24-13-9-14-25(21(24)4)35-19-20(2)3/h6-9,11-14,17-18,20H,5,10,15-16,19H2,1-4H3/b26-17-

InChIKey

XYNRDBFKKOGPSX-ONUIUJJFSA-N

Compound name

(5Z)-3-(3-ethoxypropyl)-5-[[3-[2-methyl-3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-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]+	536.203626	230.4
[M+Na]+	558.185568	238.0
[M-H]-	534.189074	239.7
[M+NH4]+	553.230173	237.0
[M+K]+	574.159508	229.7
[M+H-H2O]+	518.193610	221.9
[M+HCOO]-	580.194551	237.9
[M+CH3COO]-	594.210201	245.3
[M+Na-2H]-	556.171016	219.3
[M]+	535.19580142	237.7
[M]-	535.19689858	237.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.203626

230.4

[M+Na]+

558.185568

238.0

[M-H]-

534.189074

239.7

[M+NH4]+

553.230173

237.0

[M+K]+

574.159508

229.7

[M+H-H2O]+

518.193610

221.9

[M+HCOO]-

580.194551

237.9

[M+CH3COO]-

594.210201

245.3

[M+Na-2H]-

556.171016

219.3

[M]+

535.19580142

237.7

[M]-

535.19689858

237.7

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

623936-32-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe