PubChemLite - 623936-33-4 (C27H29N3O2S2)

Structural Information

Molecular Formula

SMILES

CCCN1C(=O)/C(=C/C2=CN(N=C2C3=C(C(=CC=C3)OCC(C)C)C)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C27H29N3O2S2/c1-5-14-29-26(31)24(34-27(29)33)15-20-16-30(21-10-7-6-8-11-21)28-25(20)22-12-9-13-23(19(22)4)32-17-18(2)3/h6-13,15-16,18H,5,14,17H2,1-4H3/b24-15-

InChIKey

YQSGIMAJFZYJLA-IWIPYMOSSA-N

Compound name

(5Z)-5-[[3-[2-methyl-3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-propyl-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	219.7
[M+Na]+	514.15932	228.7
[M-H]-	490.16282	229.4
[M+NH4]+	509.20392	228.3
[M+K]+	530.13326	220.0
[M+H-H2O]+	474.16736	211.7
[M+HCOO]-	536.16830	227.7
[M+CH3COO]-	550.18395	227.5
[M+Na-2H]-	512.14477	209.0
[M]+	491.16955	225.2
[M]-	491.17065	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.17738

219.7

[M+Na]+

514.15932

228.7

[M-H]-

490.16282

229.4

[M+NH4]+

509.20392

228.3

[M+K]+

530.13326

220.0

[M+H-H2O]+

474.16736

211.7

[M+HCOO]-

536.16830

227.7

[M+CH3COO]-

550.18395

227.5

[M+Na-2H]-

512.14477

209.0

[M]+

491.16955

225.2

[M]-

491.17065

225.2

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

623936-33-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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