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 190.0
[M+Na]+ 446.07735 193.9
[M-H]- 422.08085 194.4
[M+NH4]+ 441.12195 202.2
[M+K]+ 462.05129 187.7
[M+H-H2O]+ 406.08539 185.8
[M+HCOO]- 468.08633 205.7
[M+CH3COO]- 482.10198 220.6
[M+Na-2H]- 444.06280 193.4
[M]+ 423.08758 193.9
[M]- 423.08868 193.9
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.