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]+ 230.03453 146.0
[M+Na]+ 252.01647 152.3
[M-H]- 228.01997 144.0
[M+NH4]+ 247.06107 164.0
[M+K]+ 267.99041 144.6
[M+H-H2O]+ 212.02451 148.7
[M+HCOO]- 274.02545 157.3
[M+CH3COO]- 288.04110 180.3
[M+Na-2H]- 250.00192 151.2
[M]+ 229.02670 147.3
[M]- 229.02780 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.