PubChemLite - Chembl235936 (C22H19F2N3O3S)

Structural Information

Molecular Formula

SMILES

CC1=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/C22H19F2N3O3S/c1-13(19-17(23)6-3-7-18(19)24)20-14(2)21(28)26-22(25-20)31-12-4-5-15-8-10-16(11-9-15)27(29)30/h3-11,13H,12H2,1-2H3,(H,25,26,28)/b5-4+

InChIKey

ROYYAVFOWVQQGV-SNAWJCMRSA-N

Compound name

4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-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]+	444.11878	201.3
[M+Na]+	466.10072	208.3
[M-H]-	442.10422	204.7
[M+NH4]+	461.14532	206.6
[M+K]+	482.07466	195.1
[M+H-H2O]+	426.10876	193.3
[M+HCOO]-	488.10970	213.1
[M+CH3COO]-	502.12535	222.4
[M+Na-2H]-	464.08617	200.4
[M]+	443.11095	199.3
[M]-	443.11205	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.11878

201.3

[M+Na]+

466.10072

208.3

[M-H]-

442.10422

204.7

[M+NH4]+

461.14532

206.6

[M+K]+

482.07466

195.1

[M+H-H2O]+

426.10876

193.3

[M+HCOO]-

488.10970

213.1

[M+CH3COO]-

502.12535

222.4

[M+Na-2H]-

464.08617

200.4

[M]+

443.11095

199.3

[M]-

443.11205

199.3

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

Chembl235936

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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