PubChemLite - Schembl15020702 (C24H24ClFN4O2)

Structural Information

Molecular Formula

SMILES

CCOCC1=NN2C(=CC(=NC2=C1C3=CC=C(C=C3)Cl)N(C)CCO)C4=CC(=CC=C4)F

InChI

InChI=1S/C24H24ClFN4O2/c1-3-32-15-20-23(16-7-9-18(25)10-8-16)24-27-22(29(2)11-12-31)14-21(30(24)28-20)17-5-4-6-19(26)13-17/h4-10,13-14,31H,3,11-12,15H2,1-2H3

InChIKey

HYBHLUDFJVRRSM-UHFFFAOYSA-N

Compound name

2-[[3-(4-chlorophenyl)-2-(ethoxymethyl)-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]ethanol

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]+	455.16448	209.6
[M+Na]+	477.14642	219.7
[M-H]-	453.14992	215.7
[M+NH4]+	472.19102	217.8
[M+K]+	493.12036	211.6
[M+H-H2O]+	437.15446	197.0
[M+HCOO]-	499.15540	224.0
[M+CH3COO]-	513.17105	218.2
[M+Na-2H]-	475.13187	209.7
[M]+	454.15665	216.9
[M]-	454.15775	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.16448

209.6

[M+Na]+

477.14642

219.7

[M-H]-

453.14992

215.7

[M+NH4]+

472.19102

217.8

[M+K]+

493.12036

211.6

[M+H-H2O]+

437.15446

197.0

[M+HCOO]-

499.15540

224.0

[M+CH3COO]-

513.17105

218.2

[M+Na-2H]-

475.13187

209.7

[M]+

454.15665

216.9

[M]-

454.15775

216.9

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

Schembl15020702

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe