PubChemLite - Picloxydine (C20H24Cl2N10)

Structural Information

Molecular Formula

SMILES

C1N(CCN(C1)/C(=N/C(=NC2=CC=C(C=C2)Cl)N)/N)/C(=N/C(=NC3=CC=C(C=C3)Cl)N)/N

InChI

InChI=1S/C20H24Cl2N10/c21-13-1-5-15(6-2-13)27-17(23)29-19(25)31-9-11-32(12-10-31)20(26)30-18(24)28-16-7-3-14(22)4-8-16/h1-8H,9-12H2,(H4,23,25,27,29)(H4,24,26,28,30)

InChIKey

YNCLPFSAZFGQCD-UHFFFAOYSA-N

Compound name

1-N',4-N'-bis[N'-(4-chlorophenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide

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]+	475.16353	215.5
[M+Na]+	497.14547	217.5
[M-H]-	473.14897	224.2
[M+NH4]+	492.19007	221.1
[M+K]+	513.11941	212.9
[M+H-H2O]+	457.15351	204.4
[M+HCOO]-	519.15445	231.4
[M+CH3COO]-	533.17010	256.4
[M+Na-2H]-	495.13092	214.8
[M]+	474.15570	209.6
[M]-	474.15680	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.16353

215.5

[M+Na]+

497.14547

217.5

[M-H]-

473.14897

224.2

[M+NH4]+

492.19007

221.1

[M+K]+

513.11941

212.9

[M+H-H2O]+

457.15351

204.4

[M+HCOO]-

519.15445

231.4

[M+CH3COO]-

533.17010

256.4

[M+Na-2H]-

495.13092

214.8

[M]+

474.15570

209.6

[M]-

474.15680

209.6

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

Picloxydine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe