378770-91-3 (C28H30N4O2S)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N=C(S3)N4CCCCC4)C5=CC=CC=C5

InChI

InChI=1S/C28H30N4O2S/c1-2-3-18-34-24-14-12-21(13-15-24)26-22(20-32(30-26)23-10-6-4-7-11-23)19-25-27(33)29-28(35-25)31-16-8-5-9-17-31/h4,6-7,10-15,19-20H,2-3,5,8-9,16-18H2,1H3/b25-19-

InChIKey

KIUOAARDBCCEBX-PLRJNAJWSA-N

Compound name

(5Z)-5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-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]+	487.216226	219.6
[M+Na]+	509.198168	225.5
[M-H]-	485.201674	230.0
[M+NH4]+	504.242773	225.2
[M+K]+	525.172108	217.2
[M+H-H2O]+	469.206210	207.7
[M+HCOO]-	531.207151	230.2
[M+CH3COO]-	545.222801	226.1
[M+Na-2H]-	507.183616	211.2
[M]+	486.20840142	219.3
[M]-	486.20949858	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.216226

219.6

[M+Na]+

509.198168

225.5

[M-H]-

485.201674

230.0

[M+NH4]+

504.242773

225.2

[M+K]+

525.172108

217.2

[M+H-H2O]+

469.206210

207.7

[M+HCOO]-

531.207151

230.2

[M+CH3COO]-

545.222801

226.1

[M+Na-2H]-

507.183616

211.2

[M]+

486.20840142

219.3

[M]-

486.20949858

219.3

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

378770-91-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe