PubChemLite - Schembl4745262 (C22H23ClFN3O3)

Structural Information

Molecular Formula

SMILES

CC1CN2C3=C(C(=C2C(=O)N1CC4CC4)O)C(=O)N(CC3)CC5=CC(=C(C=C5)F)Cl

InChI

InChI=1S/C22H23ClFN3O3/c1-12-9-27-17-6-7-25(10-14-4-5-16(24)15(23)8-14)21(29)18(17)20(28)19(27)22(30)26(12)11-13-2-3-13/h4-5,8,12-13,28H,2-3,6-7,9-11H2,1H3

InChIKey

JVZKQNFVGVITTD-UHFFFAOYSA-N

Compound name

5-[(3-chloro-4-fluorophenyl)methyl]-11-(cyclopropylmethyl)-8-hydroxy-12-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-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]+	432.14848	208.9
[M+Na]+	454.13042	220.0
[M-H]-	430.13392	213.5
[M+NH4]+	449.17502	214.3
[M+K]+	470.10436	209.9
[M+H-H2O]+	414.13846	199.0
[M+HCOO]-	476.13940	214.4
[M+CH3COO]-	490.15505	215.7
[M+Na-2H]-	452.11587	203.2
[M]+	431.14065	211.1
[M]-	431.14175	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.14848

208.9

[M+Na]+

454.13042

220.0

[M-H]-

430.13392

213.5

[M+NH4]+

449.17502

214.3

[M+K]+

470.10436

209.9

[M+H-H2O]+

414.13846

199.0

[M+HCOO]-

476.13940

214.4

[M+CH3COO]-

490.15505

215.7

[M+Na-2H]-

452.11587

203.2

[M]+

431.14065

211.1

[M]-

431.14175

211.1

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

Schembl4745262

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe