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

0
Patents

412.21106 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.21834 196.5
[M+Na]+ 435.20028 194.2
[M-H]- 411.20378 203.4
[M+NH4]+ 430.24488 202.7
[M+K]+ 451.17422 181.6
[M+H-H2O]+ 395.20832 194.1
[M+HCOO]- 457.20926 217.7
[M+CH3COO]- 471.22491 219.4
[M+Na-2H]- 433.18573 201.3
[M]+ 412.21051 188.4
[M]- 412.21161 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

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