PubChemLite - 623934-98-5 (C23H18FN3O4S2)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC(=O)O)C4=CC=CC=C4)F

InChI

InChI=1S/C23H18FN3O4S2/c1-2-31-18-9-8-14(10-17(18)24)21-15(12-27(25-21)16-6-4-3-5-7-16)11-19-22(30)26(13-20(28)29)23(32)33-19/h3-12H,2,13H2,1H3,(H,28,29)/b19-11-

InChIKey

XLTVGWJFFRORGR-ODLFYWEKSA-N

Compound name

2-[(5Z)-5-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

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]+	484.07955	211.7
[M+Na]+	506.06149	221.4
[M-H]-	482.06499	219.4
[M+NH4]+	501.10609	219.4
[M+K]+	522.03543	213.0
[M+H-H2O]+	466.06953	203.7
[M+HCOO]-	528.07047	219.0
[M+CH3COO]-	542.08612	219.4
[M+Na-2H]-	504.04694	202.7
[M]+	483.07172	215.3
[M]-	483.07282	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.07955

211.7

[M+Na]+

506.06149

221.4

[M-H]-

482.06499

219.4

[M+NH4]+

501.10609

219.4

[M+K]+

522.03543

213.0

[M+H-H2O]+

466.06953

203.7

[M+HCOO]-

528.07047

219.0

[M+CH3COO]-

542.08612

219.4

[M+Na-2H]-

504.04694

202.7

[M]+

483.07172

215.3

[M]-

483.07282

215.3

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

623934-98-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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