CID 59112

101914-00-5

Structural Information

Molecular Formula
C12H26Cl2N2O2
SMILES
C[N+](CCCCCC[N+](C)(CCCl)[O-])(CCCl)[O-]
InChI
InChI=1S/C12H26Cl2N2O2/c1-15(17,11-7-13)9-5-3-4-6-10-16(2,18)12-8-14/h3-12H2,1-2H3
InChIKey
MNEZRKBUSNQRTK-UHFFFAOYSA-N
Compound name
N,N'-bis(2-chloroethyl)-N,N'-dimethylhexane-1,6-diamine oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.13715 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.14443 178.0
[M+Na]+ 323.12637 181.7
[M-H]- 299.12987 176.0
[M+NH4]+ 318.17097 209.6
[M+K]+ 339.10031 169.2
[M+H-H2O]+ 283.13441 183.8
[M+HCOO]- 345.13535 229.7
[M+CH3COO]- 359.15100 195.9
[M+Na-2H]- 321.11182 185.4
[M]+ 300.13660 179.6
[M]- 300.13770 179.6
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.