CID 6338178

N,n''-bis((p-chlorophenyl)amidino)-2-methyl-1,4-piperazinedicarboxamidine hcl hydrate

Structural Information

Molecular Formula
C21H26Cl2N10
SMILES
CC1CN(CCN1/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/C21H26Cl2N10/c1-13-12-32(20(26)30-18(24)28-16-6-2-14(22)3-7-16)10-11-33(13)21(27)31-19(25)29-17-8-4-15(23)5-9-17/h2-9,13H,10-12H2,1H3,(H4,24,26,28,30)(H4,25,27,29,31)
InChIKey
JMKJBLNVOAZPQL-UHFFFAOYSA-N
Compound name
1-N',4-N'-bis[N'-(4-chlorophenyl)carbamimidoyl]-2-methylpiperazine-1,4-dicarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.1719 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.17918 222.2
[M+Na]+ 511.16112 224.7
[M-H]- 487.16462 231.0
[M+NH4]+ 506.20572 227.5
[M+K]+ 527.13506 219.9
[M+H-H2O]+ 471.16916 211.1
[M+HCOO]- 533.17010 237.7
[M+CH3COO]- 547.18575 260.5
[M+Na-2H]- 509.14657 220.0
[M]+ 488.17135 217.0
[M]- 488.17245 217.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.