PubChemLite - 5-[(e)-2-bromovinyl]-1-[(z)-4-trityloxybut-2-enyl]pyrimidine-2,4-dione (C29H25BrN2O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC/C=C\CN4C=C(C(=O)NC4=O)/C=C/Br

InChI

InChI=1S/C29H25BrN2O3/c30-19-18-23-22-32(28(34)31-27(23)33)20-10-11-21-35-29(24-12-4-1-5-13-24,25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-19,22H,20-21H2,(H,31,33,34)/b11-10-,19-18+

InChIKey

OJNSKCHGXMFPJG-SCRWOOCSSA-N

Compound name

5-[(E)-2-bromoethenyl]-1-[(Z)-4-trityloxybut-2-enyl]pyrimidine-2,4-dione

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]+	529.11214	221.8
[M+Na]+	551.09408	229.2
[M-H]-	527.09758	231.3
[M+NH4]+	546.13868	226.9
[M+K]+	567.06802	213.6
[M+H-H2O]+	511.10212	216.2
[M+HCOO]-	573.10306	236.0
[M+CH3COO]-	587.11871	234.1
[M+Na-2H]-	549.07953	225.3
[M]+	528.10431	239.2
[M]-	528.10541	239.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.11214

221.8

[M+Na]+

551.09408

229.2

[M-H]-

527.09758

231.3

[M+NH4]+

546.13868

226.9

[M+K]+

567.06802

213.6

[M+H-H2O]+

511.10212

216.2

[M+HCOO]-

573.10306

236.0

[M+CH3COO]-

587.11871

234.1

[M+Na-2H]-

549.07953

225.3

[M]+

528.10431

239.2

[M]-

528.10541

239.2

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

5-[(e)-2-bromovinyl]-1-[(z)-4-trityloxybut-2-enyl]pyrimidine-2,4-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe