PubChemLite - Chembl236149 (C23H21F2N3O3S)

Structural Information

Molecular Formula

SMILES

CCC1=C(N=C(NC1=O)SC/C=C/C2=CC=C(C=C2)[N+](=O)[O-])C(C)C3=C(C=CC=C3F)F

InChI

InChI=1S/C23H21F2N3O3S/c1-3-17-21(14(2)20-18(24)7-4-8-19(20)25)26-23(27-22(17)29)32-13-5-6-15-9-11-16(12-10-15)28(30)31/h4-12,14H,3,13H2,1-2H3,(H,26,27,29)/b6-5+

InChIKey

CNBYEBZABPYAED-AATRIKPKSA-N

Compound name

4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one

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]+	458.13445	205.7
[M+Na]+	480.11639	212.3
[M-H]-	456.11989	208.9
[M+NH4]+	475.16099	210.4
[M+K]+	496.09033	198.8
[M+H-H2O]+	440.12443	197.5
[M+HCOO]-	502.12537	217.2
[M+CH3COO]-	516.14102	225.3
[M+Na-2H]-	478.10184	204.3
[M]+	457.12662	204.1
[M]-	457.12772	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.13445

205.7

[M+Na]+

480.11639

212.3

[M-H]-

456.11989

208.9

[M+NH4]+

475.16099

210.4

[M+K]+

496.09033

198.8

[M+H-H2O]+

440.12443

197.5

[M+HCOO]-

502.12537

217.2

[M+CH3COO]-

516.14102

225.3

[M+Na-2H]-

478.10184

204.3

[M]+

457.12662

204.1

[M]-

457.12772

204.1

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

Chembl236149

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe