CID 78678

N,n'-bis(2-chlorophenethyl)-1,4-cyclohexanediamine diacetate

Structural Information

Molecular Formula
C22H28Cl2N2
SMILES
C1CC(CCC1NCCC2=CC=CC=C2Cl)NCCC3=CC=CC=C3Cl
InChI
InChI=1S/C22H28Cl2N2/c23-21-7-3-1-5-17(21)13-15-25-19-9-11-20(12-10-19)26-16-14-18-6-2-4-8-22(18)24/h1-8,19-20,25-26H,9-16H2
InChIKey
YIVVHEKBADNFIG-UHFFFAOYSA-N
Compound name
1-N,4-N-bis[2-(2-chlorophenyl)ethyl]cyclohexane-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.16296 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.17024 195.4
[M+Na]+ 413.15218 199.2
[M-H]- 389.15568 202.2
[M+NH4]+ 408.19678 207.1
[M+K]+ 429.12612 190.3
[M+H-H2O]+ 373.16022 186.7
[M+HCOO]- 435.16116 206.4
[M+CH3COO]- 449.17681 203.0
[M+Na-2H]- 411.13763 195.8
[M]+ 390.16241 194.1
[M]- 390.16351 194.1
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.