618071-83-3 (C27H23FN2O6S)

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)OCC=C)C)C4=CC(=CC=C4)OC)/O)F

InChI

InChI=1S/C27H23FN2O6S/c1-5-11-36-26(34)24-15(3)29-27(37-24)30-21(16-7-6-8-18(12-16)35-4)20(23(32)25(30)33)22(31)17-10-9-14(2)19(28)13-17/h5-10,12-13,21,31H,1,11H2,2-4H3/b22-20+

InChIKey

QDMRHKDOBBZCNM-LSDHQDQOSA-N

Compound name

prop-2-enyl 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]+	523.133376	223.4
[M+Na]+	545.115318	231.5
[M-H]-	521.118824	232.8
[M+NH4]+	540.159923	230.2
[M+K]+	561.089258	225.4
[M+H-H2O]+	505.123360	214.8
[M+HCOO]-	567.124301	234.7
[M+CH3COO]-	581.139951	242.6
[M+Na-2H]-	543.100766	212.1
[M]+	522.12555142	228.8
[M]-	522.12664858	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.133376

223.4

[M+Na]+

545.115318

231.5

[M-H]-

521.118824

232.8

[M+NH4]+

540.159923

230.2

[M+K]+

561.089258

225.4

[M+H-H2O]+

505.123360

214.8

[M+HCOO]-

567.124301

234.7

[M+CH3COO]-

581.139951

242.6

[M+Na-2H]-

543.100766

212.1

[M]+

522.12555142

228.8

[M]-

522.12664858

228.8

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

618071-83-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe