PubChemLite - 623940-48-7 (C30H26FN3O2S2)

Structural Information

Molecular Formula

SMILES

CCCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CCC4=CC=CC=C4)C5=CC=CC=C5)F

InChI

InChI=1S/C30H26FN3O2S2/c1-2-17-36-26-14-13-22(18-25(26)31)28-23(20-34(32-28)24-11-7-4-8-12-24)19-27-29(35)33(30(37)38-27)16-15-21-9-5-3-6-10-21/h3-14,18-20H,2,15-17H2,1H3/b27-19-

InChIKey

OCIPFFUEXUWKGA-DIBXZPPDSA-N

Compound name

(5Z)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-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]+	544.15228	230.3
[M+Na]+	566.13422	244.5
[M+NH4]+	561.17882	236.2
[M+K]+	582.10816	234.2
[M-H]-	542.13772	237.0
[M+Na-2H]-	564.11967	238.1
[M]+	543.14445	235.2
[M]-	543.14555	235.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.15228

230.3

[M+Na]+

566.13422

244.5

[M+NH4]+

561.17882

236.2

[M+K]+

582.10816

234.2

[M-H]-

542.13772

237.0

[M+Na-2H]-

564.11967

238.1

[M]+

543.14445

235.2

[M]-

543.14555

235.2

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

623940-48-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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