PubChemLite - Snx-2112 (C23H27F3N4O3)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(C(=O)C1)C(=NN2C3=CC(=C(C=C3)C(=O)N)NC4CCC(CC4)O)C(F)(F)F)C

InChI

InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)

InChIKey

ZFVRYNYOPQZKDG-UHFFFAOYSA-N

Compound name

4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide

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]+	465.21080	210.1
[M+Na]+	487.19274	215.9
[M-H]-	463.19624	212.2
[M+NH4]+	482.23734	219.0
[M+K]+	503.16668	209.6
[M+H-H2O]+	447.20078	198.9
[M+HCOO]-	509.20172	218.3
[M+CH3COO]-	523.21737	238.7
[M+Na-2H]-	485.17819	206.3
[M]+	464.20297	201.0
[M]-	464.20407	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.21080

210.1

[M+Na]+

487.19274

215.9

[M-H]-

463.19624

212.2

[M+NH4]+

482.23734

219.0

[M+K]+

503.16668

209.6

[M+H-H2O]+

447.20078

198.9

[M+HCOO]-

509.20172

218.3

[M+CH3COO]-

523.21737

238.7

[M+Na-2H]-

485.17819

206.3

[M]+

464.20297

201.0

[M]-

464.20407

201.0

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

Snx-2112

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe