PubChemLite - Plazinemdor (C21H19ClF2N4O2)

Structural Information

Molecular Formula

SMILES

CC1(CN(C1)C(=O)CN2C=NC3=C(C2=O)C(=CN3C4CC4)C5=CC(=C(C=C5)F)Cl)F

InChI

InChI=1S/C21H19ClF2N4O2/c1-21(24)9-27(10-21)17(29)8-26-11-25-19-18(20(26)30)14(7-28(19)13-3-4-13)12-2-5-16(23)15(22)6-12/h2,5-7,11,13H,3-4,8-10H2,1H3

InChIKey

NULHGWQIRTXKAY-UHFFFAOYSA-N

Compound name

5-(3-chloro-4-fluorophenyl)-7-cyclopropyl-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-4-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]+	433.12374	200.9
[M+Na]+	455.10568	213.7
[M-H]-	431.10918	207.1
[M+NH4]+	450.15028	200.8
[M+K]+	471.07962	207.2
[M+H-H2O]+	415.11372	184.9
[M+HCOO]-	477.11466	210.8
[M+CH3COO]-	491.13031	208.9
[M+Na-2H]-	453.09113	198.3
[M]+	432.11591	214.5
[M]-	432.11701	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.12374

200.9

[M+Na]+

455.10568

213.7

[M-H]-

431.10918

207.1

[M+NH4]+

450.15028

200.8

[M+K]+

471.07962

207.2

[M+H-H2O]+

415.11372

184.9

[M+HCOO]-

477.11466

210.8

[M+CH3COO]-

491.13031

208.9

[M+Na-2H]-

453.09113

198.3

[M]+

432.11591

214.5

[M]-

432.11701

214.5

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

Plazinemdor

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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