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 176.6
[M+Na]+ 405.04112 181.9
[M-H]- 381.04462 180.7
[M+NH4]+ 400.08572 188.7
[M+K]+ 421.01506 179.4
[M+H-H2O]+ 365.04916 167.4
[M+HCOO]- 427.05010 192.0
[M+CH3COO]- 441.06575 211.3
[M+Na-2H]- 403.02657 179.8
[M]+ 382.05135 181.6
[M]- 382.05245 181.6
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.