PubChemLite - 102206-52-0 (C14H11Cl2F10NO2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=N1)C(CO)(C(F)(F)F)C(F)(F)Cl)C(CO)(C(F)(F)F)C(F)(F)Cl

InChI

InChI=1S/C14H11Cl2F10NO2/c1-6-2-7(9(4-28,11(15,17)18)13(21,22)23)3-8(27-6)10(5-29,12(16,19)20)14(24,25)26/h2-3,28-29H,4-5H2,1H3

InChIKey

UMERTVLIOYXKRM-UHFFFAOYSA-N

Compound name

2-[chloro(difluoro)methyl]-2-[2-[1-chloro-1,1,3,3,3-pentafluoro-2-(hydroxymethyl)propan-2-yl]-6-methylpyridin-4-yl]-3,3,3-trifluoropropan-1-ol

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]+	486.00798	189.3
[M+Na]+	507.98992	199.0
[M-H]-	483.99342	177.9
[M+NH4]+	503.03452	196.0
[M+K]+	523.96386	191.5
[M+H-H2O]+	467.99796	177.5
[M+HCOO]-	529.99890	180.1
[M+CH3COO]-	544.01455	227.4
[M+Na-2H]-	505.97537	192.7
[M]+	485.00015	178.2
[M]-	485.00125	178.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.00798

189.3

[M+Na]+

507.98992

199.0

[M-H]-

483.99342

177.9

[M+NH4]+

503.03452

196.0

[M+K]+

523.96386

191.5

[M+H-H2O]+

467.99796

177.5

[M+HCOO]-

529.99890

180.1

[M+CH3COO]-

544.01455

227.4

[M+Na-2H]-

505.97537

192.7

[M]+

485.00015

178.2

[M]-

485.00125

178.2

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

102206-52-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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