PubChemLite - Vu0400195 (C21H16ClN3O3)

Structural Information

Molecular Formula

SMILES

C1[C@H]2C=C[C@@H]1C3[C@@H]2C(=O)N(C3=O)C4=C(C=C(C=C4)NC(=O)C5=CC=CC=N5)Cl

InChI

InChI=1S/C21H16ClN3O3/c22-14-10-13(24-19(26)15-3-1-2-8-23-15)6-7-16(14)25-20(27)17-11-4-5-12(9-11)18(17)21(25)28/h1-8,10-12,17-18H,9H2,(H,24,26)/t11-,12+,17-,18?/m1/s1

InChIKey

LJUABYFUJVRUSJ-KNGMQDLYSA-N

Compound name

N-[3-chloro-4-[(1S,2R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]pyridine-2-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]+	394.09528	188.5
[M+Na]+	416.07722	200.6
[M+NH4]+	411.12182	196.2
[M+K]+	432.05116	199.0
[M-H]-	392.08072	192.1
[M+Na-2H]-	414.06267	191.8
[M]+	393.08745	191.3
[M]-	393.08855	191.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.09528

188.5

[M+Na]+

416.07722

200.6

[M+NH4]+

411.12182

196.2

[M+K]+

432.05116

199.0

[M-H]-

392.08072

192.1

[M+Na-2H]-

414.06267

191.8

[M]+

393.08745

191.3

[M]-

393.08855

191.3

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

Vu0400195

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe