PubChemLite - (2r,3r)-2-(2,4-difluorophenyl)-3-[5-(dimethylamino)indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (C21H22F2N6O)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C4=C(C=C(C=C4)N(C)C)C=N3

InChI

InChI=1S/C21H22F2N6O/c1-14(29-20-7-5-17(27(2)3)8-15(20)10-25-29)21(30,11-28-13-24-12-26-28)18-6-4-16(22)9-19(18)23/h4-10,12-14,30H,11H2,1-3H3/t14-,21-/m1/s1

InChIKey

FWTYHMXWRNYTQS-SPLOXXLWSA-N

Compound name

(2R,3R)-2-(2,4-difluorophenyl)-3-[5-(dimethylamino)indazol-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]+	413.18958	196.5
[M+Na]+	435.17152	205.5
[M-H]-	411.17502	200.2
[M+NH4]+	430.21612	204.4
[M+K]+	451.14546	199.4
[M+H-H2O]+	395.17956	183.9
[M+HCOO]-	457.18050	211.2
[M+CH3COO]-	471.19615	204.9
[M+Na-2H]-	433.15697	196.9
[M]+	412.18175	198.5
[M]-	412.18285	198.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.18958

196.5

[M+Na]+

435.17152

205.5

[M-H]-

411.17502

200.2

[M+NH4]+

430.21612

204.4

[M+K]+

451.14546

199.4

[M+H-H2O]+

395.17956

183.9

[M+HCOO]-

457.18050

211.2

[M+CH3COO]-

471.19615

204.9

[M+Na-2H]-

433.15697

196.9

[M]+

412.18175

198.5

[M]-

412.18285

198.5

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-[5-(dimethylamino)indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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