624724-51-2 (C29H33N3O3S2)

Structural Information

Molecular Formula

SMILES

CCCCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CCCOCC)C4=CC=CC=C4)C

InChI

InChI=1S/C29H33N3O3S2/c1-4-6-17-35-25-14-13-22(18-21(25)3)27-23(20-32(30-27)24-11-8-7-9-12-24)19-26-28(33)31(29(36)37-26)15-10-16-34-5-2/h7-9,11-14,18-20H,4-6,10,15-17H2,1-3H3/b26-19-

InChIKey

JOJDLINJXMCXQM-XHPQRKPJSA-N

Compound name

(5Z)-5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(3-ethoxypropyl)-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	230.7
[M+Na]+	558.185568	238.7
[M-H]-	534.189074	239.8
[M+NH4]+	553.230173	237.4
[M+K]+	574.159508	229.7
[M+H-H2O]+	518.193610	221.9
[M+HCOO]-	580.194551	239.2
[M+CH3COO]-	594.210201	244.5
[M+Na-2H]-	556.171016	220.2
[M]+	535.19580142	238.3
[M]-	535.19689858	238.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.203626

230.7

[M+Na]+

558.185568

238.7

[M-H]-

534.189074

239.8

[M+NH4]+

553.230173

237.4

[M+K]+

574.159508

229.7

[M+H-H2O]+

518.193610

221.9

[M+HCOO]-

580.194551

239.2

[M+CH3COO]-

594.210201

244.5

[M+Na-2H]-

556.171016

220.2

[M]+

535.19580142

238.3

[M]-

535.19689858

238.3

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

624724-51-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe