CID 57417

N,n-bis(2-chloroethyl)glycine ethyl ester n-oxide hydrochloride

Structural Information

Molecular Formula
C8H15Cl2NO3
SMILES
CCOC(=O)C[N+](CCCl)(CCCl)[O-]
InChI
InChI=1S/C8H15Cl2NO3/c1-2-14-8(12)7-11(13,5-3-9)6-4-10/h2-7H2,1H3
InChIKey
AKHKNMQNBYNKAP-UHFFFAOYSA-N
Compound name
N,N-bis(2-chloroethyl)-2-ethoxy-2-oxoethanamine oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.0429 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.05018 152.5
[M+Na]+ 266.03212 159.1
[M-H]- 242.03562 151.6
[M+NH4]+ 261.07672 170.9
[M+K]+ 282.00606 151.7
[M+H-H2O]+ 226.04016 154.6
[M+HCOO]- 288.04110 165.9
[M+CH3COO]- 302.05675 184.8
[M+Na-2H]- 264.01757 158.7
[M]+ 243.04235 156.5
[M]- 243.04345 156.5
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.