PubChemLite - (2r,3r)-2-(2,4-difluorophenyl)-3-(6-fluoro-3-methyl-indazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol (C20H18F3N5O)

Structural Information

Molecular Formula

SMILES

CC1=NN(C2=C1C=CC(=C2)F)[C@H](C)[C@](CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O

InChI

InChI=1S/C20H18F3N5O/c1-12-16-5-3-15(22)8-19(16)28(26-12)13(2)20(29,9-27-11-24-10-25-27)17-6-4-14(21)7-18(17)23/h3-8,10-11,13,29H,9H2,1-2H3/t13-,20-/m1/s1

InChIKey

FYIMLVPQPYFUSZ-ZUOKHONESA-N

Compound name

(2R,3R)-2-(2,4-difluorophenyl)-3-(6-fluoro-3-methylindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-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]+	402.15361	193.6
[M+Na]+	424.13555	204.9
[M-H]-	400.13905	195.0
[M+NH4]+	419.18015	201.9
[M+K]+	440.10949	197.0
[M+H-H2O]+	384.14359	180.8
[M+HCOO]-	446.14453	206.0
[M+CH3COO]-	460.16018	202.1
[M+Na-2H]-	422.12100	192.6
[M]+	401.14578	194.1
[M]-	401.14688	194.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.15361

193.6

[M+Na]+

424.13555

204.9

[M-H]-

400.13905

195.0

[M+NH4]+

419.18015

201.9

[M+K]+

440.10949

197.0

[M+H-H2O]+

384.14359

180.8

[M+HCOO]-

446.14453

206.0

[M+CH3COO]-

460.16018

202.1

[M+Na-2H]-

422.12100

192.6

[M]+

401.14578

194.1

[M]-

401.14688

194.1

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

(2r,3r)-2-(2,4-difluorophenyl)-3-(6-fluoro-3-methyl-indazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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