CID 175826

99300-59-1

Structural Information

Molecular Formula
C13H17N2O4PS
SMILES
C1CCC(CC1)NP2(=S)OCC3=C(O2)C=CC(=C3)[N+](=O)[O-]
InChI
InChI=1S/C13H17N2O4PS/c16-15(17)12-6-7-13-10(8-12)9-18-20(21,19-13)14-11-4-2-1-3-5-11/h6-8,11H,1-5,9H2,(H,14,21)
InChIKey
RAIITXUYMWRBQD-UHFFFAOYSA-N
Compound name
N-cyclohexyl-6-nitro-2-sulfanylidene-4H-1,3,2lambda5-benzodioxaphosphinin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.06467 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.07195 164.4
[M+Na]+ 351.05389 167.0
[M-H]- 327.05739 170.5
[M+NH4]+ 346.09849 177.6
[M+K]+ 367.02783 162.1
[M+H-H2O]+ 311.06193 159.0
[M+HCOO]- 373.06287 182.8
[M+CH3COO]- 387.07852 201.1
[M+Na-2H]- 349.03934 169.8
[M]+ 328.06412 159.8
[M]- 328.06522 159.8
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.