618072-67-6 (C27H23FN2O5S)

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)OCC=C)C

InChI

InChI=1S/C27H23FN2O5S/c1-5-12-35-26(34)24-16(4)29-27(36-24)30-21(17-9-6-14(2)7-10-17)20(23(32)25(30)33)22(31)18-11-8-15(3)19(28)13-18/h5-11,13,21,31H,1,12H2,2-4H3/b22-20+

InChIKey

GBSUDOUXOLTRRA-LSDHQDQOSA-N

Compound name

prop-2-enyl 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]+	507.138436	220.9
[M+Na]+	529.120378	229.5
[M-H]-	505.123884	230.4
[M+NH4]+	524.164983	228.6
[M+K]+	545.094318	222.5
[M+H-H2O]+	489.128420	212.4
[M+HCOO]-	551.129361	232.1
[M+CH3COO]-	565.145011	240.4
[M+Na-2H]-	527.105826	209.1
[M]+	506.13061142	225.0
[M]-	506.13170858	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.138436

220.9

[M+Na]+

529.120378

229.5

[M-H]-

505.123884

230.4

[M+NH4]+

524.164983

228.6

[M+K]+

545.094318

222.5

[M+H-H2O]+

489.128420

212.4

[M+HCOO]-

551.129361

232.1

[M+CH3COO]-

565.145011

240.4

[M+Na-2H]-

527.105826

209.1

[M]+

506.13061142

225.0

[M]-

506.13170858

225.0

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

618072-67-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe