CID 175825

99300-58-0

Structural Information

Molecular Formula
C11H13N2O5PS
SMILES
C1COCCN1P2(=S)OCC3=C(O2)C=CC(=C3)[N+](=O)[O-]
InChI
InChI=1S/C11H13N2O5PS/c14-13(15)10-1-2-11-9(7-10)8-17-19(20,18-11)12-3-5-16-6-4-12/h1-2,7H,3-6,8H2
InChIKey
MRIOYEWIJKSFMC-UHFFFAOYSA-N
Compound name
4-(6-nitro-2-sulfanylidene-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.0283 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.03558 161.6
[M+Na]+ 339.01752 165.9
[M-H]- 315.02102 167.7
[M+NH4]+ 334.06212 172.9
[M+K]+ 354.99146 163.1
[M+H-H2O]+ 299.02556 155.9
[M+HCOO]- 361.02650 177.9
[M+CH3COO]- 375.04215 195.7
[M+Na-2H]- 337.00297 167.9
[M]+ 316.02775 159.2
[M]- 316.02885 159.2
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.