CID 13770922

97139-40-7

Structural Information

Molecular Formula
C11H22BrCl2N4O4P
SMILES
C1COP(=O)(NC1N(C(=O)NCCCBr)O)N(CCCl)CCCl
InChI
InChI=1S/C11H22BrCl2N4O4P/c12-3-1-6-15-11(19)18(20)10-2-9-22-23(21,16-10)17(7-4-13)8-5-14/h10,20H,1-9H2,(H,15,19)(H,16,21)
InChIKey
OHYSXUBCQGXXQN-UHFFFAOYSA-N
Compound name
1-[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]-3-(3-bromopropyl)-1-hydroxyurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.9939 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.00118 189.8
[M+Na]+ 476.98312 195.9
[M-H]- 452.98662 192.4
[M+NH4]+ 472.02772 202.5
[M+K]+ 492.95706 184.2
[M+H-H2O]+ 436.99116 186.8
[M+HCOO]- 498.99210 201.6
[M+CH3COO]- 513.00775 227.0
[M+Na-2H]- 474.96857 190.0
[M]+ 453.99335 210.1
[M]- 453.99445 210.2
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.