PubChemLite - Dysamide i (C14H18Cl6N2O2)

Structural Information

Molecular Formula

SMILES

C[C@@H](C[C@H]1C(=O)N(/C(=C\[C@H](C)C(Cl)(Cl)Cl)/C(=O)N1C)C)C(Cl)(Cl)Cl

InChI

InChI=1S/C14H18Cl6N2O2/c1-7(13(15,16)17)5-9-11(23)22(4)10(12(24)21(9)3)6-8(2)14(18,19)20/h5,7-8,10H,6H2,1-4H3/b9-5-/t7-,8-,10-/m0/s1

InChIKey

XJCMCNILUZGERI-YQDKCZNOSA-N

Compound name

(3S,6Z)-1,4-dimethyl-3-[(2S)-3,3,3-trichloro-2-methylpropyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-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]+	456.95723	195.4
[M+Na]+	478.93917	200.6
[M-H]-	454.94267	189.6
[M+NH4]+	473.98377	202.2
[M+K]+	494.91311	196.6
[M+H-H2O]+	438.94721	191.2
[M+HCOO]-	500.94815	177.6
[M+CH3COO]-	514.96380	228.0
[M+Na-2H]-	476.92462	187.9
[M]+	455.94940	191.0
[M]-	455.95050	191.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.95723

195.4

[M+Na]+

478.93917

200.6

[M-H]-

454.94267

189.6

[M+NH4]+

473.98377

202.2

[M+K]+

494.91311

196.6

[M+H-H2O]+

438.94721

191.2

[M+HCOO]-

500.94815

177.6

[M+CH3COO]-

514.96380

228.0

[M+Na-2H]-

476.92462

187.9

[M]+

455.94940

191.0

[M]-

455.95050

191.0

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

Dysamide i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe