PubChemLite - (3r,4r)-1-{6-[3-(methylsulfonyl)phenyl]pyrimidin-4-yl}-4-(2,4,5-trifluorophenyl)piperidin-3-amine (C22H21F3N4O2S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1=CC=CC(=C1)C2=CC(=NC=N2)N3CC[C@@H]([C@H](C3)N)C4=CC(=C(C=C4F)F)F

InChI

InChI=1S/C22H21F3N4O2S/c1-32(30,31)14-4-2-3-13(7-14)21-10-22(28-12-27-21)29-6-5-15(20(26)11-29)16-8-18(24)19(25)9-17(16)23/h2-4,7-10,12,15,20H,5-6,11,26H2,1H3/t15-,20+/m1/s1

InChIKey

GOBIXGZJSMAOFV-QRWLVFNGSA-N

Compound name

(3R,4R)-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-amine

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]+	463.14101	210.2
[M+Na]+	485.12295	219.2
[M-H]-	461.12645	214.7
[M+NH4]+	480.16755	214.2
[M+K]+	501.09689	209.8
[M+H-H2O]+	445.13099	195.8
[M+HCOO]-	507.13193	217.2
[M+CH3COO]-	521.14758	216.4
[M+Na-2H]-	483.10840	207.4
[M]+	462.13318	205.2
[M]-	462.13428	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.14101

210.2

[M+Na]+

485.12295

219.2

[M-H]-

461.12645

214.7

[M+NH4]+

480.16755

214.2

[M+K]+

501.09689

209.8

[M+H-H2O]+

445.13099

195.8

[M+HCOO]-

507.13193

217.2

[M+CH3COO]-

521.14758

216.4

[M+Na-2H]-

483.10840

207.4

[M]+

462.13318

205.2

[M]-

462.13428

205.2

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

(3r,4r)-1-{6-[3-(methylsulfonyl)phenyl]pyrimidin-4-yl}-4-(2,4,5-trifluorophenyl)piperidin-3-amine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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