CID 76786

1,4-cyclohexanebis(methylamine), n-(o-chlorobenzyl)-n'-(cyclohexyl)-, dihydrochloride, (e)-

Structural Information

Molecular Formula
C21H33ClN2
SMILES
C1CCC(CC1)NCC2CCC(CC2)CNCC3=CC=CC=C3Cl
InChI
InChI=1S/C21H33ClN2/c22-21-9-5-4-6-19(21)16-23-14-17-10-12-18(13-11-17)15-24-20-7-2-1-3-8-20/h4-6,9,17-18,20,23-24H,1-3,7-8,10-16H2
InChIKey
MNLPUGKDRYDCQW-UHFFFAOYSA-N
Compound name
N-[[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]cyclohexanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.23322 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.24050 187.1
[M+Na]+ 371.22244 186.7
[M-H]- 347.22594 193.4
[M+NH4]+ 366.26704 199.4
[M+K]+ 387.19638 179.8
[M+H-H2O]+ 331.23048 177.8
[M+HCOO]- 393.23142 199.2
[M+CH3COO]- 407.24707 216.7
[M+Na-2H]- 369.20789 186.5
[M]+ 348.23267 179.0
[M]- 348.23377 179.0
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

patents stripe