CID 102060

N,n'-bis(2-nitrobenzyl)-1,4-cyclohexanebis(methylamine) dihydrochloride

Structural Information

Molecular Formula
C22H28N4O4
SMILES
C1CC(CCC1CNCC2=CC=CC=C2[N+](=O)[O-])CNCC3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C22H28N4O4/c27-25(28)21-7-3-1-5-19(21)15-23-13-17-9-11-18(12-10-17)14-24-16-20-6-2-4-8-22(20)26(29)30/h1-8,17-18,23-24H,9-16H2
InChIKey
PYPYYHZSZZUKCF-UHFFFAOYSA-N
Compound name
N-[(2-nitrophenyl)methyl]-1-[4-[[(2-nitrophenyl)methylamino]methyl]cyclohexyl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

412.21106 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.218336 196.5
[M+Na]+ 435.200278 194.2
[M-H]- 411.203784 203.4
[M+NH4]+ 430.244883 202.7
[M+K]+ 451.174218 181.6
[M+H-H2O]+ 395.208320 194.1
[M+HCOO]- 457.209261 217.7
[M+CH3COO]- 471.224911 219.4
[M+Na-2H]- 433.185726 201.3
[M]+ 412.21051142 188.4
[M]- 412.21160858 188.4
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

patents stripe