PubChemLite - 741713-40-6 (C18H21F2N5O4S)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=C(C=C1)F)F)C(=O)C2=CN=C(N=C2N)NC3CCN(CC3)S(=O)(=O)C

InChI

InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24)

InChIKey

JRNJNYBQQYBCLE-UHFFFAOYSA-N

Compound name

[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone

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]+	442.13551	197.2
[M+Na]+	464.11745	205.3
[M+NH4]+	459.16205	199.3
[M+K]+	480.09139	200.4
[M-H]-	440.12095	196.9
[M+Na-2H]-	462.10290	201.0
[M]+	441.12768	198.1
[M]-	441.12878	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.13551

197.2

[M+Na]+

464.11745

205.3

[M+NH4]+

459.16205

199.3

[M+K]+

480.09139

200.4

[M-H]-

440.12095

196.9

[M+Na-2H]-

462.10290

201.0

[M]+

441.12768

198.1

[M]-

441.12878

198.1

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

741713-40-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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