PubChemLite - (2r,3r)-2-(2,4-difluorophenyl)-3-[3-methyl-5-(trifluoromethyl)indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (C21H18F5N5O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H18F5N5O/c1-12-16-7-14(21(24,25)26)3-6-19(16)31(29-12)13(2)20(32,9-30-11-27-10-28-30)17-5-4-15(22)8-18(17)23/h3-8,10-11,13,32H,9H2,1-2H3/t13-,20-/m1/s1

InChIKey

GANCHOGAIVNPIU-ZUOKHONESA-N

Compound name

(2R,3R)-2-(2,4-difluorophenyl)-3-[3-methyl-5-(trifluoromethyl)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]+	452.15044	204.2
[M+Na]+	474.13238	215.4
[M-H]-	450.13588	203.3
[M+NH4]+	469.17698	210.5
[M+K]+	490.10632	207.1
[M+H-H2O]+	434.14042	190.3
[M+HCOO]-	496.14136	212.4
[M+CH3COO]-	510.15701	229.2
[M+Na-2H]-	472.11783	202.8
[M]+	451.14261	202.2
[M]-	451.14371	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.15044

204.2

[M+Na]+

474.13238

215.4

[M-H]-

450.13588

203.3

[M+NH4]+

469.17698

210.5

[M+K]+

490.10632

207.1

[M+H-H2O]+

434.14042

190.3

[M+HCOO]-

496.14136

212.4

[M+CH3COO]-

510.15701

229.2

[M+Na-2H]-

472.11783

202.8

[M]+

451.14261

202.2

[M]-

451.14371

202.2

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-[3-methyl-5-(trifluoromethyl)indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe