PubChemLite - Schembl14034169 (C21H22ClFN4O4)

Structural Information

Molecular Formula

SMILES

CN1CCN2C3=C(C(=C2C1=O)O)C(=O)N(CC3C(=O)N(C)C)CC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C21H22ClFN4O4/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/h4-5,8,12,28H,6-7,9-10H2,1-3H3

InChIKey

CJVMJYLRSLMTJS-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),8-diene-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]+	449.13863	205.9
[M+Na]+	471.12057	215.2
[M-H]-	447.12407	209.5
[M+NH4]+	466.16517	215.8
[M+K]+	487.09451	209.3
[M+H-H2O]+	431.12861	196.5
[M+HCOO]-	493.12955	212.6
[M+CH3COO]-	507.14520	237.6
[M+Na-2H]-	469.10602	200.9
[M]+	448.13080	208.0
[M]-	448.13190	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.13863

205.9

[M+Na]+

471.12057

215.2

[M-H]-

447.12407

209.5

[M+NH4]+

466.16517

215.8

[M+K]+

487.09451

209.3

[M+H-H2O]+

431.12861

196.5

[M+HCOO]-

493.12955

212.6

[M+CH3COO]-

507.14520

237.6

[M+Na-2H]-

469.10602

200.9

[M]+

448.13080

208.0

[M]-

448.13190

208.0

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

Schembl14034169

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe