CID 3062643

Butylamine, n,n-bis(2-chloroethyl)-, n-oxide

Structural Information

Molecular Formula
C8H17Cl2NO
SMILES
CCCC[N+](CCCl)(CCCl)[O-]
InChI
InChI=1S/C8H17Cl2NO/c1-2-3-6-11(12,7-4-9)8-5-10/h2-8H2,1H3
InChIKey
PZKANZQTHWZOSI-UHFFFAOYSA-N
Compound name
N,N-bis(2-chloroethyl)butan-1-amine oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.06873 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.076006 149.0
[M+Na]+ 236.057948 155.5
[M-H]- 212.061454 147.7
[M+NH4]+ 231.102553 168.5
[M+K]+ 252.031888 147.4
[M+H-H2O]+ 196.065990 150.9
[M+HCOO]- 258.066931 162.4
[M+CH3COO]- 272.082581 182.4
[M+Na-2H]- 234.043396 155.7
[M]+ 213.06818142 151.5
[M]- 213.06927858 151.5
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.