PubChemLite - V116517 (C19H18ClF3N4O3)

Structural Information

Molecular Formula

SMILES

C1CN(CC=C1C2=C(C=C(C=N2)[C@@H](CO)O)Cl)C(=O)NC3=NC=C(C=C3)C(F)(F)F

InChI

InChI=1S/C19H18ClF3N4O3/c20-14-7-12(15(29)10-28)8-25-17(14)11-3-5-27(6-4-11)18(30)26-16-2-1-13(9-24-16)19(21,22)23/h1-3,7-9,15,28-29H,4-6,10H2,(H,24,26,30)/t15-/m1/s1

InChIKey

BMWVHVOIXZOJTJ-OAHLLOKOSA-N

Compound name

4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]pyridin-2-yl]-N-[5-(trifluoromethyl)pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide

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]+	443.10924	197.6
[M+Na]+	465.09118	203.9
[M-H]-	441.09468	196.8
[M+NH4]+	460.13578	201.6
[M+K]+	481.06512	196.6
[M+H-H2O]+	425.09922	184.9
[M+HCOO]-	487.10016	202.2
[M+CH3COO]-	501.11581	224.1
[M+Na-2H]-	463.07663	197.5
[M]+	442.10141	192.7
[M]-	442.10251	192.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.10924

197.6

[M+Na]+

465.09118

203.9

[M-H]-

441.09468

196.8

[M+NH4]+

460.13578

201.6

[M+K]+

481.06512

196.6

[M+H-H2O]+

425.09922

184.9

[M+HCOO]-

487.10016

202.2

[M+CH3COO]-

501.11581

224.1

[M+Na-2H]-

463.07663

197.5

[M]+

442.10141

192.7

[M]-

442.10251

192.7

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

V116517

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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