PubChemLite - 618072-28-9 (C21H20N2O5S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(O1)/C=C\2/C(=O)N3C(C(=C(N=C3S2)C)C(=O)OCCOC)C4=CC=CS4

InChI

InChI=1S/C21H20N2O5S2/c1-12-6-7-14(28-12)11-16-19(24)23-18(15-5-4-10-29-15)17(13(2)22-21(23)30-16)20(25)27-9-8-26-3/h4-7,10-11,18H,8-9H2,1-3H3/b16-11-

InChIKey

LAXCEULYGBUINN-WJDWOHSUSA-N

Compound name

2-methoxyethyl (2Z)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-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]+	445.08864	205.3
[M+Na]+	467.07058	218.6
[M-H]-	443.07408	217.3
[M+NH4]+	462.11518	219.3
[M+K]+	483.04452	214.8
[M+H-H2O]+	427.07862	201.5
[M+HCOO]-	489.07956	220.1
[M+CH3COO]-	503.09521	217.1
[M+Na-2H]-	465.05603	199.8
[M]+	444.08081	219.2
[M]-	444.08191	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.08864

205.3

[M+Na]+

467.07058

218.6

[M-H]-

443.07408

217.3

[M+NH4]+

462.11518

219.3

[M+K]+

483.04452

214.8

[M+H-H2O]+

427.07862

201.5

[M+HCOO]-

489.07956

220.1

[M+CH3COO]-

503.09521

217.1

[M+Na-2H]-

465.05603

199.8

[M]+

444.08081

219.2

[M]-

444.08191

219.2

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

618072-28-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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