PubChemLite - Schembl13647137 (C22H22N4O6S)

Structural Information

Molecular Formula

SMILES

C1COCCN1CCOC(=O)C2=C(C(=O)NC(=N2)C3=C(C=CS3)NC(=O)C4=CC=CC=C4)O

InChI

InChI=1S/C22H22N4O6S/c27-17-16(22(30)32-12-9-26-7-10-31-11-8-26)24-19(25-21(17)29)18-15(6-13-33-18)23-20(28)14-4-2-1-3-5-14/h1-6,13,27H,7-12H2,(H,23,28)(H,24,25,29)

InChIKey

BWMFAXYBOSBPRR-UHFFFAOYSA-N

Compound name

2-morpholin-4-ylethyl 2-(3-benzamidothiophen-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]+	471.13328	205.7
[M+Na]+	493.11522	209.5
[M-H]-	469.11872	212.6
[M+NH4]+	488.15982	207.9
[M+K]+	509.08916	205.2
[M+H-H2O]+	453.12326	195.5
[M+HCOO]-	515.12420	214.8
[M+CH3COO]-	529.13985	211.8
[M+Na-2H]-	491.10067	203.3
[M]+	470.12545	205.7
[M]-	470.12655	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.13328

205.7

[M+Na]+

493.11522

209.5

[M-H]-

469.11872

212.6

[M+NH4]+

488.15982

207.9

[M+K]+

509.08916

205.2

[M+H-H2O]+

453.12326

195.5

[M+HCOO]-

515.12420

214.8

[M+CH3COO]-

529.13985

211.8

[M+Na-2H]-

491.10067

203.3

[M]+

470.12545

205.7

[M]-

470.12655

205.7

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

Schembl13647137

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe