CID 3043331

1,4-bis(4-methylpiperazinomethyl)-2,3,5,6-tetrachlorobenzene tetrahydrochloride dihydrate

Structural Information

Molecular Formula
C18H26Cl4N4
SMILES
CN1CCN(CC1)CC2=C(C(=C(C(=C2Cl)Cl)CN3CCN(CC3)C)Cl)Cl
InChI
InChI=1S/C18H26Cl4N4/c1-23-3-7-25(8-4-23)11-13-15(19)17(21)14(18(22)16(13)20)12-26-9-5-24(2)6-10-26/h3-12H2,1-2H3
InChIKey
VVOWCXJWEVBQDK-UHFFFAOYSA-N
Compound name
1-methyl-4-[[2,3,5,6-tetrachloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.09116 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.09844 200.9
[M+Na]+ 461.08038 206.9
[M-H]- 437.08388 199.5
[M+NH4]+ 456.12498 206.4
[M+K]+ 477.05432 199.8
[M+H-H2O]+ 421.08842 189.2
[M+HCOO]- 483.08936 190.3
[M+CH3COO]- 497.10501 204.9
[M+Na-2H]- 459.06583 194.1
[M]+ 438.09061 196.9
[M]- 438.09171 196.9
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.