PubChemLite - Schembl4746524 (C21H20ClFN4O4)

Structural Information

Molecular Formula

SMILES

CN1CCN2C3=C(C(=C2C1=O)O)C(=O)N(C=C3C(=O)N(C)C)CC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C21H20ClFN4O4/c1-24(2)19(29)12-10-26(9-11-4-5-14(23)13(22)8-11)20(30)15-16(12)27-7-6-25(3)21(31)17(27)18(15)28/h4-5,8,10,28H,6-7,9H2,1-3H3

InChIKey

ZYTKHQZMPXRNJH-UHFFFAOYSA-N

Compound name

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

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]+	447.12300	203.9
[M+Na]+	469.10494	216.0
[M-H]-	445.10844	208.8
[M+NH4]+	464.14954	214.1
[M+K]+	485.07888	209.7
[M+H-H2O]+	429.11298	194.2
[M+HCOO]-	491.11392	214.8
[M+CH3COO]-	505.12957	236.5
[M+Na-2H]-	467.09039	201.6
[M]+	446.11517	210.2
[M]-	446.11627	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.12300

203.9

[M+Na]+

469.10494

216.0

[M-H]-

445.10844

208.8

[M+NH4]+

464.14954

214.1

[M+K]+

485.07888

209.7

[M+H-H2O]+

429.11298

194.2

[M+HCOO]-

491.11392

214.8

[M+CH3COO]-

505.12957

236.5

[M+Na-2H]-

467.09039

201.6

[M]+

446.11517

210.2

[M]-

446.11627

210.2

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

Schembl4746524

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe