PubChemLite - 623935-50-2 (C24H16ClN3O2S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)Cl)/C=C\4/C(=O)N(C(=S)S4)CC5=CC=CO5

InChI

InChI=1S/C24H16ClN3O2S2/c25-18-10-8-16(9-11-18)22-17(14-28(26-22)19-5-2-1-3-6-19)13-21-23(29)27(24(31)32-21)15-20-7-4-12-30-20/h1-14H,15H2/b21-13-

InChIKey

MDOLRCFDHSDJIQ-BKUYFWCQSA-N

Compound name

(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(furan-2-ylmethyl)-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]+	478.04454	215.2
[M+Na]+	500.02648	229.1
[M-H]-	476.02998	230.6
[M+NH4]+	495.07108	225.9
[M+K]+	516.00042	221.2
[M+H-H2O]+	460.03452	209.1
[M+HCOO]-	522.03546	224.1
[M+CH3COO]-	536.05111	225.6
[M+Na-2H]-	498.01193	206.1
[M]+	477.03671	222.5
[M]-	477.03781	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.04454

215.2

[M+Na]+

500.02648

229.1

[M-H]-

476.02998

230.6

[M+NH4]+

495.07108

225.9

[M+K]+

516.00042

221.2

[M+H-H2O]+

460.03452

209.1

[M+HCOO]-

522.03546

224.1

[M+CH3COO]-

536.05111

225.6

[M+Na-2H]-

498.01193

206.1

[M]+

477.03671

222.5

[M]-

477.03781

222.5

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

623935-50-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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