PubChemLite - Chembl235937 (C23H22F2N2O2S)

Structural Information

Molecular Formula

SMILES

CC1=C(N=C(NC1=O)SC/C=C/C2=CC=C(C=C2)OC)C(C)C3=C(C=CC=C3F)F

InChI

InChI=1S/C23H22F2N2O2S/c1-14(20-18(24)7-4-8-19(20)25)21-15(2)22(28)27-23(26-21)30-13-5-6-16-9-11-17(29-3)12-10-16/h4-12,14H,13H2,1-3H3,(H,26,27,28)/b6-5+

InChIKey

RPUXUCACLDJRBP-AATRIKPKSA-N

Compound name

4-[1-(2,6-difluorophenyl)ethyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-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]+	429.14428	200.8
[M+Na]+	451.12622	210.0
[M-H]-	427.12972	204.3
[M+NH4]+	446.17082	208.1
[M+K]+	467.10016	200.7
[M+H-H2O]+	411.13426	188.7
[M+HCOO]-	473.13520	211.7
[M+CH3COO]-	487.15085	226.3
[M+Na-2H]-	449.11167	197.0
[M]+	428.13645	202.6
[M]-	428.13755	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.14428

200.8

[M+Na]+

451.12622

210.0

[M-H]-

427.12972

204.3

[M+NH4]+

446.17082

208.1

[M+K]+

467.10016

200.7

[M+H-H2O]+

411.13426

188.7

[M+HCOO]-

473.13520

211.7

[M+CH3COO]-

487.15085

226.3

[M+Na-2H]-

449.11167

197.0

[M]+

428.13645

202.6

[M]-

428.13755

202.6

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

Chembl235937

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe