PubChemLite - 618072-58-5 (C25H21FN2O6S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)C3=NC(=C(S3)C(=O)OC)C)C4=CC(=CC=C4)OC)/O)F

InChI

InChI=1S/C25H21FN2O6S/c1-12-8-9-15(11-17(12)26)20(29)18-19(14-6-5-7-16(10-14)33-3)28(23(31)21(18)30)25-27-13(2)22(35-25)24(32)34-4/h5-11,19,29H,1-4H3/b20-18+

InChIKey

IHGZXDLIFWYTKP-CZIZESTLSA-N

Compound name

methyl 2-[(3E)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-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]+	497.11772	215.6
[M+Na]+	519.09966	224.4
[M-H]-	495.10316	225.5
[M+NH4]+	514.14426	223.7
[M+K]+	535.07360	219.3
[M+H-H2O]+	479.10770	207.3
[M+HCOO]-	541.10864	227.5
[M+CH3COO]-	555.12429	237.6
[M+Na-2H]-	517.08511	205.2
[M]+	496.10989	221.1
[M]-	496.11099	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.11772

215.6

[M+Na]+

519.09966

224.4

[M-H]-

495.10316

225.5

[M+NH4]+

514.14426

223.7

[M+K]+

535.07360

219.3

[M+H-H2O]+

479.10770

207.3

[M+HCOO]-

541.10864

227.5

[M+CH3COO]-

555.12429

237.6

[M+Na-2H]-

517.08511

205.2

[M]+

496.10989

221.1

[M]-

496.11099

221.1

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

618072-58-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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