PubChemLite - Schembl23537479 (C20H16ClF2N3O4)

Structural Information

Molecular Formula

SMILES

CN([C@@H]1COCC2=C1C3=CC(=C(C=C3C(=O)N2)F)F)C(=O)NC4=CC(=C(C=C4)O)Cl

InChI

InChI=1S/C20H16ClF2N3O4/c1-26(20(29)24-9-2-3-17(27)12(21)4-9)16-8-30-7-15-18(16)10-5-13(22)14(23)6-11(10)19(28)25-15/h2-6,16,27H,7-8H2,1H3,(H,24,29)(H,25,28)/t16-/m1/s1

InChIKey

NKUYFBCXQNADMO-MRXNPFEDSA-N

Compound name

3-(3-chloro-4-hydroxyphenyl)-1-[(1S)-8,9-difluoro-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]+	436.08702	198.2
[M+Na]+	458.06896	207.5
[M-H]-	434.07246	202.5
[M+NH4]+	453.11356	206.9
[M+K]+	474.04290	202.2
[M+H-H2O]+	418.07700	187.8
[M+HCOO]-	480.07794	207.6
[M+CH3COO]-	494.09359	206.4
[M+Na-2H]-	456.05441	199.8
[M]+	435.07919	198.5
[M]-	435.08029	198.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.08702

198.2

[M+Na]+

458.06896

207.5

[M-H]-

434.07246

202.5

[M+NH4]+

453.11356

206.9

[M+K]+

474.04290

202.2

[M+H-H2O]+

418.07700

187.8

[M+HCOO]-

480.07794

207.6

[M+CH3COO]-

494.09359

206.4

[M+Na-2H]-

456.05441

199.8

[M]+

435.07919

198.5

[M]-

435.08029

198.5

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

Schembl23537479

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe