PubChemLite - Dysamide k (C14H19Cl5N2O2)

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

InChI

InChI=1S/C14H19Cl5N2O2/c1-7(11(15)16)5-9-12(22)21(4)10(13(23)20(9)3)6-8(2)14(17,18)19/h6-9,11H,5H2,1-4H3/b10-6+/t7-,8-,9-/m0/s1

InChIKey

XYRSDRQEWZIHGT-HUTQZXEVSA-N

Compound name

(3S,6E)-3-[(2S)-3,3-dichloro-2-methylpropyl]-1,4-dimethyl-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]+	422.99620	184.4
[M+Na]+	444.97814	190.7
[M-H]-	420.98164	180.5
[M+NH4]+	440.02274	193.4
[M+K]+	460.95208	185.8
[M+H-H2O]+	404.98618	180.6
[M+HCOO]-	466.98712	172.1
[M+CH3COO]-	481.00277	224.2
[M+Na-2H]-	442.96359	177.2
[M]+	421.98837	183.0
[M]-	421.98947	183.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.99620

184.4

[M+Na]+

444.97814

190.7

[M-H]-

420.98164

180.5

[M+NH4]+

440.02274

193.4

[M+K]+

460.95208

185.8

[M+H-H2O]+

404.98618

180.6

[M+HCOO]-

466.98712

172.1

[M+CH3COO]-

481.00277

224.2

[M+Na-2H]-

442.96359

177.2

[M]+

421.98837

183.0

[M]-

421.98947

183.0

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

Dysamide k

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe