PubChemLite - Chembl398789 (C23H19F2N3OS)

Structural Information

Molecular Formula

SMILES

CC1=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/C23H19F2N3OS/c1-14(20-18(24)6-3-7-19(20)25)21-15(2)22(29)28-23(27-21)30-12-4-5-16-8-10-17(13-26)11-9-16/h3-11,14H,12H2,1-2H3,(H,27,28,29)/b5-4+

InChIKey

LHMOSUPXGXNEOS-SNAWJCMRSA-N

Compound name

4-[(E)-3-[[4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-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]+	424.12898	201.9
[M+Na]+	446.11092	212.9
[M-H]-	422.11442	203.6
[M+NH4]+	441.15552	208.2
[M+K]+	462.08486	202.6
[M+H-H2O]+	406.11896	183.9
[M+HCOO]-	468.11990	209.6
[M+CH3COO]-	482.13555	232.8
[M+Na-2H]-	444.09637	197.7
[M]+	423.12115	196.6
[M]-	423.12225	196.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.12898

201.9

[M+Na]+

446.11092

212.9

[M-H]-

422.11442

203.6

[M+NH4]+

441.15552

208.2

[M+K]+

462.08486

202.6

[M+H-H2O]+

406.11896

183.9

[M+HCOO]-

468.11990

209.6

[M+CH3COO]-

482.13555

232.8

[M+Na-2H]-

444.09637

197.7

[M]+

423.12115

196.6

[M]-

423.12225

196.6

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

Chembl398789

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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