PubChemLite - Schembl23536927 (C22H21ClFN3O3)

Structural Information

Molecular Formula

SMILES

CCN(C1COCC2=C1C3=C(C=C(C=C3)Cl)C(=O)N2)C(=O)NC4=CC(=C(C=C4)F)C

InChI

InChI=1S/C22H21ClFN3O3/c1-3-27(22(29)25-14-5-7-17(24)12(2)8-14)19-11-30-10-18-20(19)15-6-4-13(23)9-16(15)21(28)26-18/h4-9,19H,3,10-11H2,1-2H3,(H,25,29)(H,26,28)

InChIKey

XGMHIFUVYDEDFV-UHFFFAOYSA-N

Compound name

1-(8-chloro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-ethyl-3-(4-fluoro-3-methylphenyl)urea

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]+	430.13283	201.6
[M+Na]+	452.11477	209.6
[M-H]-	428.11827	207.8
[M+NH4]+	447.15937	211.1
[M+K]+	468.08871	204.3
[M+H-H2O]+	412.12281	191.2
[M+HCOO]-	474.12375	212.6
[M+CH3COO]-	488.13940	209.9
[M+Na-2H]-	450.10022	203.5
[M]+	429.12500	203.2
[M]-	429.12610	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.13283

201.6

[M+Na]+

452.11477

209.6

[M-H]-

428.11827

207.8

[M+NH4]+

447.15937

211.1

[M+K]+

468.08871

204.3

[M+H-H2O]+

412.12281

191.2

[M+HCOO]-

474.12375

212.6

[M+CH3COO]-

488.13940

209.9

[M+Na-2H]-

450.10022

203.5

[M]+

429.12500

203.2

[M]-

429.12610

203.2

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

Schembl23536927

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe