CID 175828

99300-61-5

Structural Information

Molecular Formula
C12H15N2O4PS
SMILES
C1CCN(CC1)P2(=S)OCC3=C(O2)C=CC(=C3)[N+](=O)[O-]
InChI
InChI=1S/C12H15N2O4PS/c15-14(16)11-4-5-12-10(8-11)9-17-19(20,18-12)13-6-2-1-3-7-13/h4-5,8H,1-3,6-7,9H2
InChIKey
SJAABBLGIDUQJL-UHFFFAOYSA-N
Compound name
1-(6-nitro-2-sulfanylidene-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)piperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.049 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.05628 161.3
[M+Na]+ 337.03822 165.2
[M-H]- 313.04172 166.6
[M+NH4]+ 332.08282 174.1
[M+K]+ 353.01216 160.7
[M+H-H2O]+ 297.04626 155.5
[M+HCOO]- 359.04720 178.0
[M+CH3COO]- 373.06285 195.9
[M+Na-2H]- 335.02367 166.3
[M]+ 314.04845 157.4
[M]- 314.04955 157.4
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.