CID 3075223

2-bis(2-chloroethyl)amino-5,7-dimethyl-2,6-dioxo-1,3-diaza-2-phosphaadamantane

Structural Information

Molecular Formula
C13H22Cl2N3O2P
SMILES
CC12CN3CC(C1=O)(CN(C2)P3(=O)N(CCCl)CCCl)C
InChI
InChI=1S/C13H22Cl2N3O2P/c1-12-7-17-9-13(2,11(12)19)10-18(8-12)21(17,20)16(5-3-14)6-4-15/h3-10H2,1-2H3
InChIKey
YRZDMCOEQYDZQU-UHFFFAOYSA-N
Compound name
2-[bis(2-chloroethyl)amino]-5,7-dimethyl-2-oxo-1,3-diaza-2lambda5-phosphatricyclo[3.3.1.13,7]decan-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.08267 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.08995 173.1
[M+Na]+ 376.07189 179.3
[M-H]- 352.07539 166.1
[M+NH4]+ 371.11649 196.7
[M+K]+ 392.04583 175.3
[M+H-H2O]+ 336.07993 164.9
[M+HCOO]- 398.08087 175.8
[M+CH3COO]- 412.09652 221.9
[M+Na-2H]- 374.05734 180.4
[M]+ 353.08212 181.0
[M]- 353.08322 181.0
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.