PubChemLite - Schembl23537160 (C21H18ClF2N3O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H18ClF2N3O3/c1-2-27(21(29)25-12-4-6-16(24)15(22)8-12)18-10-30-9-17-19(18)13-5-3-11(23)7-14(13)20(28)26-17/h3-8,18H,2,9-10H2,1H3,(H,25,29)(H,26,28)

InChIKey

WBCQYAGTGJWCRP-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-ethyl-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)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]+	434.10774	199.9
[M+Na]+	456.08968	208.5
[M-H]-	432.09318	204.9
[M+NH4]+	451.13428	209.2
[M+K]+	472.06362	202.8
[M+H-H2O]+	416.09772	188.8
[M+HCOO]-	478.09866	210.3
[M+CH3COO]-	492.11431	208.1
[M+Na-2H]-	454.07513	201.8
[M]+	433.09991	200.3
[M]-	433.10101	200.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.10774

199.9

[M+Na]+

456.08968

208.5

[M-H]-

432.09318

204.9

[M+NH4]+

451.13428

209.2

[M+K]+

472.06362

202.8

[M+H-H2O]+

416.09772

188.8

[M+HCOO]-

478.09866

210.3

[M+CH3COO]-

492.11431

208.1

[M+Na-2H]-

454.07513

201.8

[M]+

433.09991

200.3

[M]-

433.10101

200.3

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

Schembl23537160

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe