PubChemLite - Schembl4746426 (C19H17ClFN3O3)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)C2=C1N3CCN(C(=O)C3=C2O)C)CC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C19H17ClFN3O3/c1-10-8-23(9-11-3-4-13(21)12(20)7-11)18(26)14-15(10)24-6-5-22(2)19(27)16(24)17(14)25/h3-4,7-8,25H,5-6,9H2,1-2H3

InChIKey

KLHMJOUWXKXDHR-UHFFFAOYSA-N

Compound name

5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-3,11-dimethyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione

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]+	390.10152	191.4
[M+Na]+	412.08346	205.7
[M-H]-	388.08696	195.0
[M+NH4]+	407.12806	204.0
[M+K]+	428.05740	197.3
[M+H-H2O]+	372.09150	181.9
[M+HCOO]-	434.09244	202.1
[M+CH3COO]-	448.10809	201.7
[M+Na-2H]-	410.06891	190.5
[M]+	389.09369	196.3
[M]-	389.09479	196.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.10152

191.4

[M+Na]+

412.08346

205.7

[M-H]-

388.08696

195.0

[M+NH4]+

407.12806

204.0

[M+K]+

428.05740

197.3

[M+H-H2O]+

372.09150

181.9

[M+HCOO]-

434.09244

202.1

[M+CH3COO]-

448.10809

201.7

[M+Na-2H]-

410.06891

190.5

[M]+

389.09369

196.3

[M]-

389.09479

196.3

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

Schembl4746426

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe