CID 3062568

Alanine, n,n-bis(2-chloroethyl)-, n-oxide, hydrochloride

Structural Information

Molecular Formula
C7H13Cl2NO3
SMILES
C[C@@H](C(=O)O)[N+](CCCl)(CCCl)[O-]
InChI
InChI=1S/C7H13Cl2NO3/c1-6(7(11)12)10(13,4-2-8)5-3-9/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1
InChIKey
JKIBZQAQGLHFMK-LURJTMIESA-N
Compound name
(2S)-N,N-bis(2-chloroethyl)-1-hydroxy-1-oxopropan-2-amine oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.02725 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.034526 146.0
[M+Na]+ 252.016468 152.3
[M-H]- 228.019974 144.0
[M+NH4]+ 247.061073 164.0
[M+K]+ 267.990408 144.6
[M+H-H2O]+ 212.024510 148.7
[M+HCOO]- 274.025451 157.3
[M+CH3COO]- 288.041101 180.3
[M+Na-2H]- 250.001916 151.2
[M]+ 229.02670142 147.3
[M]- 229.02779858 147.3
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.