CID 216844

Brn 1087940

Structural Information

Molecular Formula
C11H23Cl2N2O5PS
SMILES
CS(=O)(=O)OCCCN1CCCOP1(=O)N(CCCl)CCCl
InChI
InChI=1S/C11H23Cl2N2O5PS/c1-22(17,18)20-11-3-7-14-6-2-10-19-21(14,16)15(8-4-12)9-5-13/h2-11H2,1H3
InChIKey
BUMJLYRPNLZBCW-UHFFFAOYSA-N
Compound name
3-[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-3-yl]propyl methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

396.04425 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.05153 174.8
[M+Na]+ 419.03347 180.0
[M-H]- 395.03697 177.0
[M+NH4]+ 414.07807 188.1
[M+K]+ 435.00741 178.4
[M+H-H2O]+ 379.04151 168.1
[M+HCOO]- 441.04245 185.0
[M+CH3COO]- 455.05810 216.7
[M+Na-2H]- 417.01892 176.0
[M]+ 396.04370 183.9
[M]- 396.04480 183.9
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

patents stripe