PubChemLite - 623934-86-1 (C29H27N3O3S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC4=CC=CO4)C5=CC=CC=C5)OCC(C)C

InChI

InChI=1S/C29H27N3O3S2/c1-19(2)18-35-25-12-11-21(14-20(25)3)27-22(16-32(30-27)23-8-5-4-6-9-23)15-26-28(33)31(29(36)37-26)17-24-10-7-13-34-24/h4-16,19H,17-18H2,1-3H3/b26-15-

InChIKey

XJLPGQQWLCRVLE-YSMPRRRNSA-N

Compound name

(5Z)-3-(furan-2-ylmethyl)-5-[[3-[3-methyl-4-(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]+	530.15668	228.4
[M+Na]+	552.13862	239.2
[M-H]-	528.14212	243.5
[M+NH4]+	547.18322	236.1
[M+K]+	568.11256	232.6
[M+H-H2O]+	512.14666	222.1
[M+HCOO]-	574.14760	239.5
[M+CH3COO]-	588.16325	237.3
[M+Na-2H]-	550.12407	217.2
[M]+	529.14885	236.5
[M]-	529.14995	236.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.15668

228.4

[M+Na]+

552.13862

239.2

[M-H]-

528.14212

243.5

[M+NH4]+

547.18322

236.1

[M+K]+

568.11256

232.6

[M+H-H2O]+

512.14666

222.1

[M+HCOO]-

574.14760

239.5

[M+CH3COO]-

588.16325

237.3

[M+Na-2H]-

550.12407

217.2

[M]+

529.14885

236.5

[M]-

529.14995

236.5

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

623934-86-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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