PubChemLite - 361194-66-3 (C24H23ClN4O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=C(C=CC(=C3)[N+](=O)[O-])Cl)C(=O)NC4=CC=CC=N4

InChI

InChI=1S/C24H23ClN4O4/c1-13-20(23(31)28-19-6-4-5-9-26-19)21(15-10-14(29(32)33)7-8-16(15)25)22-17(27-13)11-24(2,3)12-18(22)30/h4-10,21,27H,11-12H2,1-3H3,(H,26,28,31)

InChIKey

JWTQYJNQCKWXNA-UHFFFAOYSA-N

Compound name

4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-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]+	467.14806	209.8
[M+Na]+	489.13000	215.2
[M-H]-	465.13350	215.8
[M+NH4]+	484.17460	216.7
[M+K]+	505.10394	204.5
[M+H-H2O]+	449.13804	203.8
[M+HCOO]-	511.13898	220.0
[M+CH3COO]-	525.15463	230.2
[M+Na-2H]-	487.11545	212.4
[M]+	466.14023	207.5
[M]-	466.14133	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.14806

209.8

[M+Na]+

489.13000

215.2

[M-H]-

465.13350

215.8

[M+NH4]+

484.17460

216.7

[M+K]+

505.10394

204.5

[M+H-H2O]+

449.13804

203.8

[M+HCOO]-

511.13898

220.0

[M+CH3COO]-

525.15463

230.2

[M+Na-2H]-

487.11545

212.4

[M]+

466.14023

207.5

[M]-

466.14133

207.5

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

361194-66-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe