PubChemLite - Schembl13647255 (C19H16BrN3O7S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)Br)COC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)OC

InChI

InChI=1S/C19H16BrN3O7S/c1-28-12-4-3-10(20)7-9(12)8-30-19(27)21-11-5-6-31-15(11)16-22-13(18(26)29-2)14(24)17(25)23-16/h3-7,24H,8H2,1-2H3,(H,21,27)(H,22,23,25)

InChIKey

MZQDLYKNSHCCNZ-UHFFFAOYSA-N

Compound name

methyl 2-[3-[(5-bromo-2-methoxyphenyl)methoxycarbonylamino]thiophen-2-yl]-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]+	509.99651	194.3
[M+Na]+	531.97845	204.1
[M-H]-	507.98195	202.5
[M+NH4]+	527.02305	202.8
[M+K]+	547.95239	192.5
[M+H-H2O]+	491.98649	191.6
[M+HCOO]-	553.98743	207.2
[M+CH3COO]-	568.00308	229.4
[M+Na-2H]-	529.96390	194.0
[M]+	508.98868	218.7
[M]-	508.98978	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.99651

194.3

[M+Na]+

531.97845

204.1

[M-H]-

507.98195

202.5

[M+NH4]+

527.02305

202.8

[M+K]+

547.95239

192.5

[M+H-H2O]+

491.98649

191.6

[M+HCOO]-

553.98743

207.2

[M+CH3COO]-

568.00308

229.4

[M+Na-2H]-

529.96390

194.0

[M]+

508.98868

218.7

[M]-

508.98978

218.7

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

Schembl13647255

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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