CID 58840

101756-23-4

Structural Information

Molecular Formula
C12H20Cl2N2O6
SMILES
CCOC(=O)C(CN(CCCl)CCCl)(C(=O)OCC)[N+](=O)[O-]
InChI
InChI=1S/C12H20Cl2N2O6/c1-3-21-10(17)12(16(19)20,11(18)22-4-2)9-15(7-5-13)8-6-14/h3-9H2,1-2H3
InChIKey
PTQYBJIFXRFYNK-UHFFFAOYSA-N
Compound name
diethyl 2-[bis(2-chloroethyl)aminomethyl]-2-nitropropanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.06985 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.07713 178.3
[M+Na]+ 381.05907 182.5
[M-H]- 357.06257 196.4
[M+NH4]+ 376.10367 202.6
[M+K]+ 397.03301 177.1
[M+H-H2O]+ 341.06711 179.1
[M+HCOO]- 403.06805 204.1
[M+CH3COO]- 417.08370 208.8
[M+Na-2H]- 379.04452 181.1
[M]+ 358.06930 194.8
[M]- 358.07040 194.8
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.