PubChemLite - 110283-79-9 (C23H21F6NO3)

Structural Information

Molecular Formula

SMILES

C1CN(CC(=C1)C(=O)O)CCOC(C2=CC=C(C=C2)C(F)(F)F)C3=CC=C(C=C3)C(F)(F)F

InChI

InChI=1S/C23H21F6NO3/c24-22(25,26)18-7-3-15(4-8-18)20(16-5-9-19(10-6-16)23(27,28)29)33-13-12-30-11-1-2-17(14-30)21(31)32/h2-10,20H,1,11-14H2,(H,31,32)

InChIKey

CMHQDSBIBSKHFP-UHFFFAOYSA-N

Compound name

1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid

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]+	474.14983	208.6
[M+Na]+	496.13177	213.5
[M-H]-	472.13527	206.9
[M+NH4]+	491.17637	213.5
[M+K]+	512.10571	207.1
[M+H-H2O]+	456.13981	193.6
[M+HCOO]-	518.14075	214.4
[M+CH3COO]-	532.15640	231.7
[M+Na-2H]-	494.11722	205.8
[M]+	473.14200	199.4
[M]-	473.14310	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.14983

208.6

[M+Na]+

496.13177

213.5

[M-H]-

472.13527

206.9

[M+NH4]+

491.17637

213.5

[M+K]+

512.10571

207.1

[M+H-H2O]+

456.13981

193.6

[M+HCOO]-

518.14075

214.4

[M+CH3COO]-

532.15640

231.7

[M+Na-2H]-

494.11722

205.8

[M]+

473.14200

199.4

[M]-

473.14310

199.4

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

110283-79-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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