PubChemLite - 623935-71-7 (C24H23N3O3S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H23N3O3S2/c1-4-12-26-23(28)21(32-24(26)31)14-17-15-27(18-8-6-5-7-9-18)25-22(17)16-10-11-19(29-2)20(13-16)30-3/h5-11,13-15H,4,12H2,1-3H3/b21-14-

InChIKey

ZSGGWTZVBOTCDQ-STZFKDTASA-N

Compound name

(5Z)-5-[[3-(3,4-dimethoxyphenyl)-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]+	466.12535	211.7
[M+Na]+	488.10729	222.2
[M-H]-	464.11079	221.9
[M+NH4]+	483.15189	221.4
[M+K]+	504.08123	214.1
[M+H-H2O]+	448.11533	203.9
[M+HCOO]-	510.11627	221.9
[M+CH3COO]-	524.13192	220.6
[M+Na-2H]-	486.09274	203.2
[M]+	465.11752	218.0
[M]-	465.11862	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.12535

211.7

[M+Na]+

488.10729

222.2

[M-H]-

464.11079

221.9

[M+NH4]+

483.15189

221.4

[M+K]+

504.08123

214.1

[M+H-H2O]+

448.11533

203.9

[M+HCOO]-

510.11627

221.9

[M+CH3COO]-

524.13192

220.6

[M+Na-2H]-

486.09274

203.2

[M]+

465.11752

218.0

[M]-

465.11862

218.0

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

623935-71-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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