PubChemLite - 618072-22-3 (C22H19BrN2O4S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H19BrN2O4S2/c1-13-18(21(27)29-10-9-28-2)19(16-4-3-11-30-16)25-20(26)17(31-22(25)24-13)12-14-5-7-15(23)8-6-14/h3-8,11-12,19H,9-10H2,1-2H3/b17-12-

InChIKey

JDWWGZBXZLHCHW-ATVHPVEESA-N

Compound name

2-methoxyethyl (2Z)-2-[(4-bromophenyl)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]+	519.00423	198.9
[M+Na]+	540.98617	214.4
[M-H]-	516.98967	211.5
[M+NH4]+	536.03077	213.4
[M+K]+	556.96011	201.3
[M+H-H2O]+	500.99421	199.9
[M+HCOO]-	562.99515	211.4
[M+CH3COO]-	577.01080	211.8
[M+Na-2H]-	538.97162	198.1
[M]+	517.99640	227.7
[M]-	517.99750	227.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.00423

198.9

[M+Na]+

540.98617

214.4

[M-H]-

516.98967

211.5

[M+NH4]+

536.03077

213.4

[M+K]+

556.96011

201.3

[M+H-H2O]+

500.99421

199.9

[M+HCOO]-

562.99515

211.4

[M+CH3COO]-

577.01080

211.8

[M+Na-2H]-

538.97162

198.1

[M]+

517.99640

227.7

[M]-

517.99750

227.7

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

618072-22-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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