CID 3040646

2h-1,3,2-oxazaphosphorine, tetrahydro-3-benzyl-2-(bis(2-chloroethyl)amino)-5-ethyl-5-nitro-, 2-oxide

Structural Information

Molecular Formula
C16H24Cl2N3O4P
SMILES
CCC1(CN(P(=O)(OC1)N(CCCl)CCCl)CC2=CC=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H24Cl2N3O4P/c1-2-16(21(22)23)13-20(12-15-6-4-3-5-7-15)26(24,25-14-16)19(10-8-17)11-9-18/h3-7H,2,8-14H2,1H3
InChIKey
YEXVCUBPNBQTOK-UHFFFAOYSA-N
Compound name
3-benzyl-N,N-bis(2-chloroethyl)-5-ethyl-5-nitro-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.08813 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.09541 188.8
[M+Na]+ 446.07735 200.5
[M+NH4]+ 441.12195 197.5
[M+K]+ 462.05129 192.8
[M-H]- 422.08085 193.7
[M+Na-2H]- 444.06280 196.1
[M]+ 423.08758 192.4
[M]- 423.08868 192.4
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.