CID 57547

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

Structural Information

Molecular Formula
C11H15Cl2NO
SMILES
C1=CC=C(C=C1)C[N+](CCCl)(CCCl)[O-]
InChI
InChI=1S/C11H15Cl2NO/c12-6-8-14(15,9-7-13)10-11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKey
UXNVTFPCZJLSOH-UHFFFAOYSA-N
Compound name
N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.05307 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.06035 155.1
[M+Na]+ 270.04229 161.4
[M-H]- 246.04579 156.8
[M+NH4]+ 265.08689 172.9
[M+K]+ 286.01623 152.0
[M+H-H2O]+ 230.05033 155.4
[M+HCOO]- 292.05127 169.0
[M+CH3COO]- 306.06692 186.4
[M+Na-2H]- 268.02774 162.8
[M]+ 247.05252 156.6
[M]- 247.05362 156.6
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.