PubChemLite - 623936-26-5 (C25H24FN3O2S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H24FN3O2S2/c1-4-12-31-21-11-10-17(13-20(21)26)23-18(15-28(27-23)19-8-6-5-7-9-19)14-22-24(30)29(16(2)3)25(32)33-22/h5-11,13-16H,4,12H2,1-3H3/b22-14-

InChIKey

YOTSISYMSROXNV-HMAPJEAMSA-N

Compound name

(5Z)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propan-2-yl-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]+	482.13668	214.1
[M+Na]+	504.11862	224.1
[M-H]-	480.12212	222.8
[M+NH4]+	499.16322	223.1
[M+K]+	520.09256	215.3
[M+H-H2O]+	464.12666	205.5
[M+HCOO]-	526.12760	221.8
[M+CH3COO]-	540.14325	222.2
[M+Na-2H]-	502.10407	203.7
[M]+	481.12885	218.1
[M]-	481.12995	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.13668

214.1

[M+Na]+

504.11862

224.1

[M-H]-

480.12212

222.8

[M+NH4]+

499.16322

223.1

[M+K]+

520.09256

215.3

[M+H-H2O]+

464.12666

205.5

[M+HCOO]-

526.12760

221.8

[M+CH3COO]-

540.14325

222.2

[M+Na-2H]-

502.10407

203.7

[M]+

481.12885

218.1

[M]-

481.12995

218.1

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

623936-26-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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