PubChemLite - Methyl 2-[4-[(2,5-dichlorobenzothiophen-3-yl)methoxy]phenyl]-5,6-dihydroxy-pyrimidine-4-carboxylate (C21H14Cl2N2O5S)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=C(C(=O)NC(=N1)C2=CC=C(C=C2)OCC3=C(SC4=C3C=C(C=C4)Cl)Cl)O

InChI

InChI=1S/C21H14Cl2N2O5S/c1-29-21(28)16-17(26)20(27)25-19(24-16)10-2-5-12(6-3-10)30-9-14-13-8-11(22)4-7-15(13)31-18(14)23/h2-8,26H,9H2,1H3,(H,24,25,27)

InChIKey

DYHLJTHTFIMUTJ-UHFFFAOYSA-N

Compound name

methyl 2-[4-[(2,5-dichloro-1-benzothiophen-3-yl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-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]+	477.00734	202.3
[M+Na]+	498.98928	214.8
[M-H]-	474.99278	209.5
[M+NH4]+	494.03388	211.6
[M+K]+	514.96322	207.3
[M+H-H2O]+	458.99732	195.4
[M+HCOO]-	520.99826	207.8
[M+CH3COO]-	535.01391	211.8
[M+Na-2H]-	496.97473	201.1
[M]+	475.99951	213.3
[M]-	476.00061	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.00734

202.3

[M+Na]+

498.98928

214.8

[M-H]-

474.99278

209.5

[M+NH4]+

494.03388

211.6

[M+K]+

514.96322

207.3

[M+H-H2O]+

458.99732

195.4

[M+HCOO]-

520.99826

207.8

[M+CH3COO]-

535.01391

211.8

[M+Na-2H]-

496.97473

201.1

[M]+

475.99951

213.3

[M]-

476.00061

213.3

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

Methyl 2-[4-[(2,5-dichlorobenzothiophen-3-yl)methoxy]phenyl]-5,6-dihydroxy-pyrimidine-4-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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