PubChemLite - 623935-87-5 (C28H23N3O3S2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC4=CC=CC=C4)C5=CC=CC=C5)OC

InChI

InChI=1S/C28H23N3O3S2/c1-33-23-14-13-20(15-24(23)34-2)26-21(18-31(29-26)22-11-7-4-8-12-22)16-25-27(32)30(28(35)36-25)17-19-9-5-3-6-10-19/h3-16,18H,17H2,1-2H3/b25-16-

InChIKey

XDCRCGPGUHSHLB-XYGWBWBKSA-N

Compound name

(5Z)-3-benzyl-5-[[3-(3,4-dimethoxyphenyl)-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]+	514.12538	224.2
[M+Na]+	536.10732	234.3
[M-H]-	512.11082	237.2
[M+NH4]+	531.15192	231.3
[M+K]+	552.08126	225.3
[M+H-H2O]+	496.11536	215.3
[M+HCOO]-	558.11630	234.5
[M+CH3COO]-	572.13195	232.2
[M+Na-2H]-	534.09277	216.0
[M]+	513.11755	229.0
[M]-	513.11865	229.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.12538

224.2

[M+Na]+

536.10732

234.3

[M-H]-

512.11082

237.2

[M+NH4]+

531.15192

231.3

[M+K]+

552.08126

225.3

[M+H-H2O]+

496.11536

215.3

[M+HCOO]-

558.11630

234.5

[M+CH3COO]-

572.13195

232.2

[M+Na-2H]-

534.09277

216.0

[M]+

513.11755

229.0

[M]-

513.11865

229.0

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

623935-87-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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