PubChemLite - Pmid25666693-compound-15 (C21H18F3N3O3)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=CC=C2NC(=O)N[C@@H]3CCOC4=C3C=CC=C4OC(F)(F)F)C=N1

InChI

InChI=1S/C21H18F3N3O3/c1-12-10-15-13(11-25-12)4-2-6-16(15)26-20(28)27-17-8-9-29-19-14(17)5-3-7-18(19)30-21(22,23)24/h2-7,10-11,17H,8-9H2,1H3,(H2,26,27,28)/t17-/m1/s1

InChIKey

JPPAKTWQFHCNDQ-QGZVFWFLSA-N

Compound name

1-(3-methylisoquinolin-5-yl)-3-[(4R)-8-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]urea

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	196.4
[M+Na]+	440.11926	203.0
[M-H]-	416.12276	199.7
[M+NH4]+	435.16386	205.0
[M+K]+	456.09320	198.5
[M+H-H2O]+	400.12730	183.5
[M+HCOO]-	462.12824	209.4
[M+CH3COO]-	476.14389	229.8
[M+Na-2H]-	438.10471	201.7
[M]+	417.12949	192.8
[M]-	417.13059	192.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.13732

196.4

[M+Na]+

440.11926

203.0

[M-H]-

416.12276

199.7

[M+NH4]+

435.16386

205.0

[M+K]+

456.09320

198.5

[M+H-H2O]+

400.12730

183.5

[M+HCOO]-

462.12824

209.4

[M+CH3COO]-

476.14389

229.8

[M+Na-2H]-

438.10471

201.7

[M]+

417.12949

192.8

[M]-

417.13059

192.8

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

Pmid25666693-compound-15

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe