1931994-80-7 (C22H25F3N4O3)

Structural Information

Molecular Formula

SMILES

CC(C)(CCN1C=C2C=C(C(=CC2=N1)C(C)(C)O)NC(=O)C3=NC(=CC=C3)C(F)(F)F)O

InChI

InChI=1S/C22H25F3N4O3/c1-20(2,31)8-9-29-12-13-10-17(14(21(3,4)32)11-16(13)28-29)27-19(30)15-6-5-7-18(26-15)22(23,24)25/h5-7,10-12,31-32H,8-9H2,1-4H3,(H,27,30)

InChIKey

NWFPCWIBSBZRGV-UHFFFAOYSA-N

Compound name

N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

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]+	451.195146	208.7
[M+Na]+	473.177088	216.4
[M-H]-	449.180594	207.2
[M+NH4]+	468.221693	215.1
[M+K]+	489.151028	210.5
[M+H-H2O]+	433.185130	198.0
[M+HCOO]-	495.186071	217.8
[M+CH3COO]-	509.201721	230.5
[M+Na-2H]-	471.162536	211.8
[M]+	450.18732142	208.0
[M]-	450.18841858	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.195146

208.7

[M+Na]+

473.177088

216.4

[M-H]-

449.180594

207.2

[M+NH4]+

468.221693

215.1

[M+K]+

489.151028

210.5

[M+H-H2O]+

433.185130

198.0

[M+HCOO]-

495.186071

217.8

[M+CH3COO]-

509.201721

230.5

[M+Na-2H]-

471.162536

211.8

[M]+

450.18732142

208.0

[M]-

450.18841858

208.0

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

1931994-80-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe