CID 16342

N,n'-heptamethylenebis(2-chlorobenzylamine) dihydrochloride

Structural Information

Molecular Formula
C21H28Cl2N2
SMILES
C1=CC=C(C(=C1)CNCCCCCCCNCC2=CC=CC=C2Cl)Cl
InChI
InChI=1S/C21H28Cl2N2/c22-20-12-6-4-10-18(20)16-24-14-8-2-1-3-9-15-25-17-19-11-5-7-13-21(19)23/h4-7,10-13,24-25H,1-3,8-9,14-17H2
InChIKey
VONLKRGCZFQPLQ-UHFFFAOYSA-N
Compound name
N,N'-bis[(2-chlorophenyl)methyl]heptane-1,7-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.16296 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.17024 192.9
[M+Na]+ 401.15218 197.8
[M-H]- 377.15568 197.1
[M+NH4]+ 396.19678 205.6
[M+K]+ 417.12612 188.9
[M+H-H2O]+ 361.16022 185.0
[M+HCOO]- 423.16116 207.1
[M+CH3COO]- 437.17681 222.6
[M+Na-2H]- 399.13763 194.9
[M]+ 378.16241 197.3
[M]- 378.16351 197.3
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.