PubChemLite - 107679-90-3 (C23H24Cl3N3O2)

Structural Information

Molecular Formula

SMILES

CCCCCC1O[C@@H]([C@@](O1)(CN2C=NC=N2)C3=CC=C(C=C3)Cl)C4=C(C=C(C=C4)Cl)Cl

InChI

InChI=1S/C23H24Cl3N3O2/c1-2-3-4-5-21-30-22(19-11-10-18(25)12-20(19)26)23(31-21,13-29-15-27-14-28-29)16-6-8-17(24)9-7-16/h6-12,14-15,21-22H,2-5,13H2,1H3/t21?,22-,23-/m1/s1

InChIKey

OEPXFBFNZDWGDK-XMCWYHTOSA-N

Compound name

1-[[(4S,5R)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-pentyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole

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]+	480.10068	213.1
[M+Na]+	502.08262	222.0
[M-H]-	478.08612	220.7
[M+NH4]+	497.12722	220.8
[M+K]+	518.05656	216.0
[M+H-H2O]+	462.09066	201.8
[M+HCOO]-	524.09160	214.4
[M+CH3COO]-	538.10725	220.4
[M+Na-2H]-	500.06807	208.2
[M]+	479.09285	219.3
[M]-	479.09395	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.10068

213.1

[M+Na]+

502.08262

222.0

[M-H]-

478.08612

220.7

[M+NH4]+

497.12722

220.8

[M+K]+

518.05656

216.0

[M+H-H2O]+

462.09066

201.8

[M+HCOO]-

524.09160

214.4

[M+CH3COO]-

538.10725

220.4

[M+Na-2H]-

500.06807

208.2

[M]+

479.09285

219.3

[M]-

479.09395

219.3

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

107679-90-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe