PubChemLite - Schembl23537278 (C21H18F3N3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)NC(=O)N(C)[C@@H]2COCC3=C2C4=CC(=C(C=C4C(=O)N3)F)F)F

InChI

InChI=1S/C21H18F3N3O3/c1-10-5-11(3-4-14(10)22)25-21(29)27(2)18-9-30-8-17-19(18)12-6-15(23)16(24)7-13(12)20(28)26-17/h3-7,18H,8-9H2,1-2H3,(H,25,29)(H,26,28)/t18-/m1/s1

InChIKey

OCUXGNPCNQAHTR-GOSISDBHSA-N

Compound name

1-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(4-fluoro-3-methylphenyl)-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]+	418.13732	198.9
[M+Na]+	440.11926	207.7
[M-H]-	416.12276	203.1
[M+NH4]+	435.16386	208.1
[M+K]+	456.09320	202.8
[M+H-H2O]+	400.12730	186.2
[M+HCOO]-	462.12824	212.5
[M+CH3COO]-	476.14389	234.4
[M+Na-2H]-	438.10471	199.7
[M]+	417.12949	195.9
[M]-	417.13059	195.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.13732

198.9

[M+Na]+

440.11926

207.7

[M-H]-

416.12276

203.1

[M+NH4]+

435.16386

208.1

[M+K]+

456.09320

202.8

[M+H-H2O]+

400.12730

186.2

[M+HCOO]-

462.12824

212.5

[M+CH3COO]-

476.14389

234.4

[M+Na-2H]-

438.10471

199.7

[M]+

417.12949

195.9

[M]-

417.13059

195.9

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

Schembl23537278

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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