PubChemLite - 623936-40-3 (C30H35N3O2S2)

Structural Information

Molecular Formula

SMILES

CCCCCCN1C(=O)/C(=C/C2=CN(N=C2C3=C(C(=CC=C3)OCC(C)C)C)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C30H35N3O2S2/c1-5-6-7-11-17-32-29(34)27(37-30(32)36)18-23-19-33(24-13-9-8-10-14-24)31-28(23)25-15-12-16-26(22(25)4)35-20-21(2)3/h8-10,12-16,18-19,21H,5-7,11,17,20H2,1-4H3/b27-18-

InChIKey

QGJXDQZGMIGYGP-IMRQLAEWSA-N

Compound name

(5Z)-3-hexyl-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]+	534.22432	231.1
[M+Na]+	556.20626	238.7
[M-H]-	532.20976	240.2
[M+NH4]+	551.25086	238.0
[M+K]+	572.18020	229.4
[M+H-H2O]+	516.21430	222.5
[M+HCOO]-	578.21524	238.1
[M+CH3COO]-	592.23089	246.1
[M+Na-2H]-	554.19171	219.2
[M]+	533.21649	237.4
[M]-	533.21759	237.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.22432

231.1

[M+Na]+

556.20626

238.7

[M-H]-

532.20976

240.2

[M+NH4]+

551.25086

238.0

[M+K]+

572.18020

229.4

[M+H-H2O]+

516.21430

222.5

[M+HCOO]-

578.21524

238.1

[M+CH3COO]-

592.23089

246.1

[M+Na-2H]-

554.19171

219.2

[M]+

533.21649

237.4

[M]-

533.21759

237.4

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

623936-40-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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