CID 216846

Brn 1094125

Structural Information

Molecular Formula
C13H28ClN2O8PS2
SMILES
CS(=O)(=O)OCCCN(CCCOS(=O)(=O)C)P1(=O)N(CCCO1)CCCl
InChI
InChI=1S/C13H28ClN2O8PS2/c1-26(18,19)23-12-4-8-15(9-5-13-24-27(2,20)21)25(17)16(10-6-14)7-3-11-22-25/h3-13H2,1-2H3
InChIKey
CPMUZAHZMMONPM-UHFFFAOYSA-N
Compound name
3-[[3-(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-yl]-(3-methylsulfonyloxypropyl)amino]propyl methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.07132 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.07860 188.8
[M+Na]+ 493.06054 191.5
[M-H]- 469.06404 190.2
[M+NH4]+ 488.10514 197.9
[M+K]+ 509.03448 190.7
[M+H-H2O]+ 453.06858 181.2
[M+HCOO]- 515.06952 197.8
[M+CH3COO]- 529.08517 227.8
[M+Na-2H]- 491.04599 192.6
[M]+ 470.07077 199.9
[M]- 470.07187 199.9
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.