PubChemLite - Schembl5853891 (C23H23Cl3N4O2)

Structural Information

Molecular Formula

SMILES

CN(C)C1CCN(C1)C2=C(C(=CC=C2)Cl)C3=NOC(=C3)C4=CC(=CC=C4)NC(=O)C(Cl)Cl

InChI

InChI=1S/C23H23Cl3N4O2/c1-29(2)16-9-10-30(13-16)19-8-4-7-17(24)21(19)18-12-20(32-28-18)14-5-3-6-15(11-14)27-23(31)22(25)26/h3-8,11-12,16,22H,9-10,13H2,1-2H3,(H,27,31)

InChIKey

SRPAXMSPMSGMGY-UHFFFAOYSA-N

Compound name

2,2-dichloro-N-[3-[3-[2-chloro-6-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1,2-oxazol-5-yl]phenyl]acetamide

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]+	493.09593	218.8
[M+Na]+	515.07787	224.9
[M-H]-	491.08137	228.9
[M+NH4]+	510.12247	226.6
[M+K]+	531.05181	219.6
[M+H-H2O]+	475.08591	208.7
[M+HCOO]-	537.08685	223.5
[M+CH3COO]-	551.10250	225.8
[M+Na-2H]-	513.06332	211.9
[M]+	492.08810	223.3
[M]-	492.08920	223.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.09593

218.8

[M+Na]+

515.07787

224.9

[M-H]-

491.08137

228.9

[M+NH4]+

510.12247

226.6

[M+K]+

531.05181

219.6

[M+H-H2O]+

475.08591

208.7

[M+HCOO]-

537.08685

223.5

[M+CH3COO]-

551.10250

225.8

[M+Na-2H]-

513.06332

211.9

[M]+

492.08810

223.3

[M]-

492.08920

223.3

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

Schembl5853891

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe