PubChemLite - Schembl4751240 (C19H19ClFN3O3)

Structural Information

Molecular Formula

SMILES

CC1CN2C3=C(C(=C2C(=O)N1C)O)C(=O)N(CC3)CC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C19H19ClFN3O3/c1-10-8-24-14-5-6-23(9-11-3-4-13(21)12(20)7-11)18(26)15(14)17(25)16(24)19(27)22(10)2/h3-4,7,10,25H,5-6,8-9H2,1-2H3

InChIKey

BMKWWUDZOMVKDR-UHFFFAOYSA-N

Compound name

5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11,12-dimethyl-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]+	392.11718	194.3
[M+Na]+	414.09912	205.7
[M-H]-	390.10262	196.6
[M+NH4]+	409.14372	206.5
[M+K]+	430.07306	197.8
[M+H-H2O]+	374.10716	184.9
[M+HCOO]-	436.10810	200.7
[M+CH3COO]-	450.12375	203.0
[M+Na-2H]-	412.08457	190.5
[M]+	391.10935	194.8
[M]-	391.11045	194.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.11718

194.3

[M+Na]+

414.09912

205.7

[M-H]-

390.10262

196.6

[M+NH4]+

409.14372

206.5

[M+K]+

430.07306

197.8

[M+H-H2O]+

374.10716

184.9

[M+HCOO]-

436.10810

200.7

[M+CH3COO]-

450.12375

203.0

[M+Na-2H]-

412.08457

190.5

[M]+

391.10935

194.8

[M]-

391.11045

194.8

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

Schembl4751240

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe