PubChemLite - 150359-08-3 (C24H31ClN4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1C)N=NC2=CC(=CC=C2)Cl)NC[C@@H]3CCCN4[C@@H]3CCCC4

InChI

InChI=1S/C24H31ClN4/c1-17-18(2)23(28-27-21-9-5-8-20(25)15-21)12-11-22(17)26-16-19-7-6-14-29-13-4-3-10-24(19)29/h5,8-9,11-12,15,19,24,26H,3-4,6-7,10,13-14,16H2,1-2H3/t19-,24+/m0/s1

InChIKey

YENHZLYBGVIRPU-YADARESESA-N

Compound name

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-[(3-chlorophenyl)diazenyl]-2,3-dimethylaniline

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]+	411.23100	202.9
[M+Na]+	433.21294	206.6
[M-H]-	409.21644	212.3
[M+NH4]+	428.25754	213.9
[M+K]+	449.18688	199.5
[M+H-H2O]+	393.22098	191.1
[M+HCOO]-	455.22192	217.7
[M+CH3COO]-	469.23757	210.5
[M+Na-2H]-	431.19839	204.0
[M]+	410.22317	199.9
[M]-	410.22427	199.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.23100

202.9

[M+Na]+

433.21294

206.6

[M-H]-

409.21644

212.3

[M+NH4]+

428.25754

213.9

[M+K]+

449.18688

199.5

[M+H-H2O]+

393.22098

191.1

[M+HCOO]-

455.22192

217.7

[M+CH3COO]-

469.23757

210.5

[M+Na-2H]-

431.19839

204.0

[M]+

410.22317

199.9

[M]-

410.22427

199.9

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

150359-08-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe