PubChemLite - N-[4-chloro-3-(pyridin-3-yloxymethyl)-phenyl]-3-fluoro- (C23H25ClFN3O3)

Structural Information

Molecular Formula

SMILES

C1COCCN1[C@@H]2C[C@H](C=C(C2)C(=O)NC3=CC(=C(C=C3)Cl)COC4=CN=CC=C4)F

InChI

InChI=1S/C23H25ClFN3O3/c24-22-4-3-19(11-17(22)15-31-21-2-1-5-26-14-21)27-23(29)16-10-18(25)13-20(12-16)28-6-8-30-9-7-28/h1-5,10-11,14,18,20H,6-9,12-13,15H2,(H,27,29)/t18-,20-/m0/s1

InChIKey

YQJVDUKATDECHF-ICSRJNTNSA-N

Compound name

(3R,5S)-N-[4-chloro-3-(pyridin-3-yloxymethyl)phenyl]-3-fluoro-5-morpholin-4-ylcyclohexene-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]+	446.16414	207.0
[M+Na]+	468.14608	210.4
[M-H]-	444.14958	214.3
[M+NH4]+	463.19068	211.1
[M+K]+	484.12002	204.8
[M+H-H2O]+	428.15412	193.3
[M+HCOO]-	490.15506	214.9
[M+CH3COO]-	504.17071	213.0
[M+Na-2H]-	466.13153	206.0
[M]+	445.15631	203.3
[M]-	445.15741	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.16414

207.0

[M+Na]+

468.14608

210.4

[M-H]-

444.14958

214.3

[M+NH4]+

463.19068

211.1

[M+K]+

484.12002

204.8

[M+H-H2O]+

428.15412

193.3

[M+HCOO]-

490.15506

214.9

[M+CH3COO]-

504.17071

213.0

[M+Na-2H]-

466.13153

206.0

[M]+

445.15631

203.3

[M]-

445.15741

203.3

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

N-[4-chloro-3-(pyridin-3-yloxymethyl)-phenyl]-3-fluoro-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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