PubChemLite - Schembl23537312 (C21H15ClF2N4O3)

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)Cl)C#N

InChI

InChI=1S/C21H15ClF2N4O3/c1-28(21(30)26-11-2-3-14(22)10(4-11)7-25)18-9-31-8-17-19(18)12-5-15(23)16(24)6-13(12)20(29)27-17/h2-6,18H,8-9H2,1H3,(H,26,30)(H,27,29)/t18-/m1/s1

InChIKey

HLPOMOGOSUFNIQ-GOSISDBHSA-N

Compound name

3-(4-chloro-3-cyanophenyl)-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]+	445.08736	204.5
[M+Na]+	467.06930	216.0
[M-H]-	443.07280	207.4
[M+NH4]+	462.11390	212.0
[M+K]+	483.04324	207.5
[M+H-H2O]+	427.07734	187.7
[M+HCOO]-	489.07828	212.0
[M+CH3COO]-	503.09393	210.9
[M+Na-2H]-	465.05475	204.7
[M]+	444.07953	199.4
[M]-	444.08063	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.08736

204.5

[M+Na]+

467.06930

216.0

[M-H]-

443.07280

207.4

[M+NH4]+

462.11390

212.0

[M+K]+

483.04324

207.5

[M+H-H2O]+

427.07734

187.7

[M+HCOO]-

489.07828

212.0

[M+CH3COO]-

503.09393

210.9

[M+Na-2H]-

465.05475

204.7

[M]+

444.07953

199.4

[M]-

444.08063

199.4

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

Schembl23537312

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe