CID 3041327

Brn 1028501

Structural Information

Molecular Formula
C13H20ClN2O5PS
SMILES
C1CN(P(=O)(OC1)NCCOS(=O)(=O)C2=CC=CC=C2)CCCl
InChI
InChI=1S/C13H20ClN2O5PS/c14-7-10-16-9-4-11-20-22(16,17)15-8-12-21-23(18,19)13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2,(H,15,17)
InChIKey
YVMUROMRQBORMR-UHFFFAOYSA-N
Compound name
2-[[3-(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-yl]amino]ethyl benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.0519 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.05918 179.0
[M+Na]+ 405.04112 188.2
[M+NH4]+ 400.08572 185.5
[M+K]+ 421.01506 180.0
[M-H]- 381.04462 180.9
[M+Na-2H]- 403.02657 184.7
[M]+ 382.05135 181.3
[M]- 382.05245 181.3
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.