CID 43171

Brn 2416002

Structural Information

Molecular Formula
C6H12NO3PS
SMILES
C1COP2(=S)OCCN1CCO2
InChI
InChI=1S/C6H12NO3PS/c12-11-8-4-1-7(2-5-9-11)3-6-10-11/h1-6H2
InChIKey
RDOLTIQPWPKPFH-UHFFFAOYSA-N
Compound name
1-sulfanylidene-2,8,9-trioxa-5-aza-1lambda5-phosphabicyclo[3.3.3]undecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

209.02756 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.03484 114.6
[M+Na]+ 232.01678 114.6
[M-H]- 208.02028 114.6
[M+NH4]+ 227.06138 114.6
[M+K]+ 247.99072 114.6
[M+H-H2O]+ 192.02482 114.5
[M+HCOO]- 254.02576 114.5
[M+CH3COO]- 268.04141 114.5
[M+Na-2H]- 230.00223 114.4
[M]+ 209.02701 114.5
[M]- 209.02811 114.5
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.