PubChemLite - Cc-90003 (C22H21F3N6O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)NC2=NC(=NC=C2C(F)(F)F)NC3=CC(=NC=C3C)OC)NC(=O)C=C

InChI

InChI=1S/C22H21F3N6O2/c1-5-18(32)28-17-8-12(2)6-7-15(17)29-20-14(22(23,24)25)11-27-21(31-20)30-16-9-19(33-4)26-10-13(16)3/h5-11H,1H2,2-4H3,(H,28,32)(H2,26,27,29,30,31)

InChIKey

ILUKRINUNLAVMH-UHFFFAOYSA-N

Compound name

N-[2-[[2-[(2-methoxy-5-methylpyridin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide

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]+	459.17510	211.7
[M+Na]+	481.15704	219.5
[M-H]-	457.16054	214.5
[M+NH4]+	476.20164	215.4
[M+K]+	497.13098	212.2
[M+H-H2O]+	441.16508	197.1
[M+HCOO]-	503.16602	228.3
[M+CH3COO]-	517.18167	243.0
[M+Na-2H]-	479.14249	213.6
[M]+	458.16727	209.6
[M]-	458.16837	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.17510

211.7

[M+Na]+

481.15704

219.5

[M-H]-

457.16054

214.5

[M+NH4]+

476.20164

215.4

[M+K]+

497.13098

212.2

[M+H-H2O]+

441.16508

197.1

[M+HCOO]-

503.16602

228.3

[M+CH3COO]-

517.18167

243.0

[M+Na-2H]-

479.14249

213.6

[M]+

458.16727

209.6

[M]-

458.16837

209.6

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

Cc-90003

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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