PubChemLite - 617698-68-7 (C22H19FN2O4S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(N2C(=O)/C(=C\C3=CC=CC=C3F)/SC2=N1)C4=CC=CS4)C(=O)OCCOC

InChI

InChI=1S/C22H19FN2O4S2/c1-13-18(21(27)29-10-9-28-2)19(16-8-5-11-30-16)25-20(26)17(31-22(25)24-13)12-14-6-3-4-7-15(14)23/h3-8,11-12,19H,9-10H2,1-2H3/b17-12+

InChIKey

DZVDJLDCMVITPB-SFQUDFHCSA-N

Compound name

2-methoxyethyl (2E)-2-[(2-fluorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-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]+	459.08431	206.6
[M+Na]+	481.06625	219.2
[M-H]-	457.06975	215.5
[M+NH4]+	476.11085	219.0
[M+K]+	497.04019	212.1
[M+H-H2O]+	441.07429	199.3
[M+HCOO]-	503.07523	219.3
[M+CH3COO]-	517.09088	216.9
[M+Na-2H]-	479.05170	202.2
[M]+	458.07648	216.8
[M]-	458.07758	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.08431

206.6

[M+Na]+

481.06625

219.2

[M-H]-

457.06975

215.5

[M+NH4]+

476.11085

219.0

[M+K]+

497.04019

212.1

[M+H-H2O]+

441.07429

199.3

[M+HCOO]-

503.07523

219.3

[M+CH3COO]-

517.09088

216.9

[M+Na-2H]-

479.05170

202.2

[M]+

458.07648

216.8

[M]-

458.07758

216.8

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

617698-68-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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