PubChemLite - Schembl23537125 (C21H16ClFN4O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H16ClFN4O3/c1-27(21(29)25-12-3-5-16(23)15(22)7-12)18-10-30-9-17-19(18)13-4-2-11(8-24)6-14(13)20(28)26-17/h2-7,18H,9-10H2,1H3,(H,25,29)(H,26,28)

InChIKey

JHVCIOQILSMSFO-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-(8-cyano-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]+	427.09678	202.5
[M+Na]+	449.07872	213.3
[M-H]-	425.08222	206.3
[M+NH4]+	444.12332	210.5
[M+K]+	465.05266	204.9
[M+H-H2O]+	409.08676	186.3
[M+HCOO]-	471.08770	210.9
[M+CH3COO]-	485.10335	209.2
[M+Na-2H]-	447.06417	203.8
[M]+	426.08895	197.9
[M]-	426.09005	197.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.09678

202.5

[M+Na]+

449.07872

213.3

[M-H]-

425.08222

206.3

[M+NH4]+

444.12332

210.5

[M+K]+

465.05266

204.9

[M+H-H2O]+

409.08676

186.3

[M+HCOO]-

471.08770

210.9

[M+CH3COO]-

485.10335

209.2

[M+Na-2H]-

447.06417

203.8

[M]+

426.08895

197.9

[M]-

426.09005

197.9

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

Schembl23537125

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe