PubChemLite - 623935-34-2 (C27H29N3O2S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H29N3O2S2/c1-4-6-16-32-23-14-12-20(13-15-23)25-21(18-29(28-25)22-10-8-7-9-11-22)17-24-26(31)30(19(3)5-2)27(33)34-24/h7-15,17-19H,4-6,16H2,1-3H3/b24-17-

InChIKey

XVCGQDGSYJEWGT-ULJHMMPZSA-N

Compound name

(5Z)-3-butan-2-yl-5-[[3-(4-butoxyphenyl)-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]+	492.17738	219.6
[M+Na]+	514.15932	227.9
[M-H]-	490.16282	229.0
[M+NH4]+	509.20392	228.0
[M+K]+	530.13326	219.2
[M+H-H2O]+	474.16736	211.3
[M+HCOO]-	536.16830	227.7
[M+CH3COO]-	550.18395	227.1
[M+Na-2H]-	512.14477	209.5
[M]+	491.16955	224.6
[M]-	491.17065	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.17738

219.6

[M+Na]+

514.15932

227.9

[M-H]-

490.16282

229.0

[M+NH4]+

509.20392

228.0

[M+K]+

530.13326

219.2

[M+H-H2O]+

474.16736

211.3

[M+HCOO]-

536.16830

227.7

[M+CH3COO]-

550.18395

227.1

[M+Na-2H]-

512.14477

209.5

[M]+

491.16955

224.6

[M]-

491.17065

224.6

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

623935-34-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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