PubChemLite - 617698-02-9 (C27H25FN2O5S)

Structural Information

Molecular Formula

SMILES

CCC1=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

InChI

InChI=1S/C27H25FN2O5S/c1-5-16-8-11-17(12-9-16)21-20(22(31)18-10-7-14(3)19(28)13-18)23(32)25(33)30(21)27-29-15(4)24(36-27)26(34)35-6-2/h7-13,21,31H,5-6H2,1-4H3/b22-20+

InChIKey

CWNRIKLTMPYZAK-LSDHQDQOSA-N

Compound name

ethyl 2-[(3E)-2-(4-ethylphenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-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]+	509.15410	221.5
[M+Na]+	531.13604	229.8
[M-H]-	507.13954	231.0
[M+NH4]+	526.18064	229.2
[M+K]+	547.10998	223.4
[M+H-H2O]+	491.14408	212.9
[M+HCOO]-	553.14502	232.5
[M+CH3COO]-	567.16067	241.0
[M+Na-2H]-	529.12149	209.7
[M]+	508.14627	226.2
[M]-	508.14737	226.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.15410

221.5

[M+Na]+

531.13604

229.8

[M-H]-

507.13954

231.0

[M+NH4]+

526.18064

229.2

[M+K]+

547.10998

223.4

[M+H-H2O]+

491.14408

212.9

[M+HCOO]-

553.14502

232.5

[M+CH3COO]-

567.16067

241.0

[M+Na-2H]-

529.12149

209.7

[M]+

508.14627

226.2

[M]-

508.14737

226.2

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

617698-02-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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