PubChemLite - Chembl236355 (C24H21F2N3OS)

Structural Information

Molecular Formula

SMILES

CCC1=C(N=C(NC1=O)SC/C=C/C2=CC=C(C=C2)C#N)C(C)C3=C(C=CC=C3F)F

InChI

InChI=1S/C24H21F2N3OS/c1-3-18-22(15(2)21-19(25)7-4-8-20(21)26)28-24(29-23(18)30)31-13-5-6-16-9-11-17(14-27)12-10-16/h4-12,15H,3,13H2,1-2H3,(H,28,29,30)/b6-5+

InChIKey

HUGILHWBPILREC-AATRIKPKSA-N

Compound name

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

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]+	438.14461	205.5
[M+Na]+	460.12655	216.1
[M-H]-	436.13005	207.0
[M+NH4]+	455.17115	211.3
[M+K]+	476.10049	205.6
[M+H-H2O]+	420.13459	187.3
[M+HCOO]-	482.13553	212.9
[M+CH3COO]-	496.15118	235.4
[M+Na-2H]-	458.11200	200.9
[M]+	437.13678	200.5
[M]-	437.13788	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.14461

205.5

[M+Na]+

460.12655

216.1

[M-H]-

436.13005

207.0

[M+NH4]+

455.17115

211.3

[M+K]+

476.10049

205.6

[M+H-H2O]+

420.13459

187.3

[M+HCOO]-

482.13553

212.9

[M+CH3COO]-

496.15118

235.4

[M+Na-2H]-

458.11200

200.9

[M]+

437.13678

200.5

[M]-

437.13788

200.5

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

Chembl236355

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe