PubChemLite - Schembl23537049 (C20H16Cl2FN3O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H16Cl2FN3O3/c1-26(20(28)24-11-3-5-15(23)14(22)7-11)17-9-29-8-16-18(17)12-4-2-10(21)6-13(12)19(27)25-16/h2-7,17H,8-9H2,1H3,(H,24,28)(H,25,27)

InChIKey

URPRGLAEHNFRJB-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-(8-chloro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methylurea

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]+	436.06255	197.0
[M+Na]+	458.04449	206.3
[M-H]-	434.04799	202.8
[M+NH4]+	453.08909	207.0
[M+K]+	474.01843	200.6
[M+H-H2O]+	418.05253	187.9
[M+HCOO]-	480.05347	203.9
[M+CH3COO]-	494.06912	205.6
[M+Na-2H]-	456.02994	199.4
[M]+	435.05472	199.8
[M]-	435.05582	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.06255

197.0

[M+Na]+

458.04449

206.3

[M-H]-

434.04799

202.8

[M+NH4]+

453.08909

207.0

[M+K]+

474.01843

200.6

[M+H-H2O]+

418.05253

187.9

[M+HCOO]-

480.05347

203.9

[M+CH3COO]-

494.06912

205.6

[M+Na-2H]-

456.02994

199.4

[M]+

435.05472

199.8

[M]-

435.05582

199.8

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

Schembl23537049

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe