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]+ 248.060346 155.1
[M+Na]+ 270.042288 161.4
[M-H]- 246.045794 156.8
[M+NH4]+ 265.086893 172.9
[M+K]+ 286.016228 152.0
[M+H-H2O]+ 230.050330 155.4
[M+HCOO]- 292.051271 169.0
[M+CH3COO]- 306.066921 186.4
[M+Na-2H]- 268.027736 162.8
[M]+ 247.05252142 156.6
[M]- 247.05361858 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.