PubChemLite - Tinlarebant (C21H21F5N4O2)

Structural Information

Molecular Formula

SMILES

CC(=O)N1CCC2=C(C1)NN=C2C(=O)N3CCC(CC3)C4=C(C(=C(C=C4)F)F)C(F)(F)F

InChI

InChI=1S/C21H21F5N4O2/c1-11(31)30-9-6-14-16(10-30)27-28-19(14)20(32)29-7-4-12(5-8-29)13-2-3-15(22)18(23)17(13)21(24,25)26/h2-3,12H,4-10H2,1H3,(H,27,28)

InChIKey

HAGSLCBZFRRBLS-UHFFFAOYSA-N

Compound name

1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]ethanone

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]+	457.16576	209.2
[M+Na]+	479.14770	215.7
[M-H]-	455.15120	206.5
[M+NH4]+	474.19230	214.1
[M+K]+	495.12164	207.7
[M+H-H2O]+	439.15574	194.5
[M+HCOO]-	501.15668	210.5
[M+CH3COO]-	515.17233	230.0
[M+Na-2H]-	477.13315	202.0
[M]+	456.15793	197.4
[M]-	456.15903	197.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.16576

209.2

[M+Na]+

479.14770

215.7

[M-H]-

455.15120

206.5

[M+NH4]+

474.19230

214.1

[M+K]+

495.12164

207.7

[M+H-H2O]+

439.15574

194.5

[M+HCOO]-

501.15668

210.5

[M+CH3COO]-

515.17233

230.0

[M+Na-2H]-

477.13315

202.0

[M]+

456.15793

197.4

[M]-

456.15903

197.4

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

Tinlarebant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe