PubChemLite - Schembl23537133 (C21H16F5N3O3)

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)F)C(F)F

InChI

InChI=1S/C21H16F5N3O3/c1-29(21(31)27-9-2-3-13(22)12(4-9)19(25)26)17-8-32-7-16-18(17)10-5-14(23)15(24)6-11(10)20(30)28-16/h2-6,17,19H,7-8H2,1H3,(H,27,31)(H,28,30)/t17-/m0/s1

InChIKey

LMYPOZRHKVEGHC-KRWDZBQOSA-N

Compound name

3-[3-(difluoromethyl)-4-fluorophenyl]-1-[(1R)-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]+	454.11846	205.4
[M+Na]+	476.10040	214.1
[M-H]-	452.10390	206.9
[M+NH4]+	471.14500	212.9
[M+K]+	492.07434	208.8
[M+H-H2O]+	436.10844	191.0
[M+HCOO]-	498.10938	215.8
[M+CH3COO]-	512.12503	240.6
[M+Na-2H]-	474.08585	203.8
[M]+	453.11063	199.7
[M]-	453.11173	199.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.11846

205.4

[M+Na]+

476.10040

214.1

[M-H]-

452.10390

206.9

[M+NH4]+

471.14500

212.9

[M+K]+

492.07434

208.8

[M+H-H2O]+

436.10844

191.0

[M+HCOO]-

498.10938

215.8

[M+CH3COO]-

512.12503

240.6

[M+Na-2H]-

474.08585

203.8

[M]+

453.11063

199.7

[M]-

453.11173

199.7

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

Schembl23537133

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe