PubChemLite - 618072-59-6 (C25H21FN2O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2/C(=C(/C3=CC(=C(C=C3)C)F)\O)/C(=O)C(=O)N2C4=NC(=C(S4)C(=O)OC)C

InChI

InChI=1S/C25H21FN2O5S/c1-12-5-8-15(9-6-12)19-18(20(29)16-10-7-13(2)17(26)11-16)21(30)23(31)28(19)25-27-14(3)22(34-25)24(32)33-4/h5-11,19,29H,1-4H3/b20-18+

InChIKey

LXFNEHJGNAHXID-CZIZESTLSA-N

Compound name

methyl 2-[(3E)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

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]+	481.12278	213.1
[M+Na]+	503.10472	222.4
[M-H]-	479.10822	223.0
[M+NH4]+	498.14932	222.0
[M+K]+	519.07866	216.4
[M+H-H2O]+	463.11276	204.9
[M+HCOO]-	525.11370	224.8
[M+CH3COO]-	539.12935	235.3
[M+Na-2H]-	501.09017	202.3
[M]+	480.11495	217.3
[M]-	480.11605	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.12278

213.1

[M+Na]+

503.10472

222.4

[M-H]-

479.10822

223.0

[M+NH4]+

498.14932

222.0

[M+K]+

519.07866

216.4

[M+H-H2O]+

463.11276

204.9

[M+HCOO]-

525.11370

224.8

[M+CH3COO]-

539.12935

235.3

[M+Na-2H]-

501.09017

202.3

[M]+

480.11495

217.3

[M]-

480.11605

217.3

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

618072-59-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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