PubChemLite - Schembl287280 (C23H17Cl2F3N4O)

Structural Information

Molecular Formula

SMILES

CC(C1=CC=CC2=CN=C(C=C21)Cl)C(=O)NCC3=CC(=NN3C4=CC(=CC=C4)Cl)C(F)(F)F

InChI

InChI=1S/C23H17Cl2F3N4O/c1-13(18-7-2-4-14-11-29-21(25)10-19(14)18)22(33)30-12-17-9-20(23(26,27)28)31-32(17)16-6-3-5-15(24)8-16/h2-11,13H,12H2,1H3,(H,30,33)

InChIKey

IMGRGGRJBGEWLE-UHFFFAOYSA-N

Compound name

2-(3-chloroisoquinolin-5-yl)-N-[[2-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]propanamide

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]+	493.08043	210.7
[M+Na]+	515.06237	221.4
[M-H]-	491.06587	213.7
[M+NH4]+	510.10697	217.8
[M+K]+	531.03631	211.7
[M+H-H2O]+	475.07041	197.4
[M+HCOO]-	537.07135	215.9
[M+CH3COO]-	551.08700	217.9
[M+Na-2H]-	513.04782	210.3
[M]+	492.07260	213.9
[M]-	492.07370	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.08043

210.7

[M+Na]+

515.06237

221.4

[M-H]-

491.06587

213.7

[M+NH4]+

510.10697

217.8

[M+K]+

531.03631

211.7

[M+H-H2O]+

475.07041

197.4

[M+HCOO]-

537.07135

215.9

[M+CH3COO]-

551.08700

217.9

[M+Na-2H]-

513.04782

210.3

[M]+

492.07260

213.9

[M]-

492.07370

213.9

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

Schembl287280

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe