CID 3076151

130365-35-4

Structural Information

Molecular Formula
C22H37N2O4PS
SMILES
CCCCCCCCCCCCCCCNP1(=S)OCC2=C(O1)C=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C22H37N2O4PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23-29(30)27-19-20-18-21(24(25)26)15-16-22(20)28-29/h15-16,18H,2-14,17,19H2,1H3,(H,23,30)
InChIKey
FGYRTSTYZUABEV-UHFFFAOYSA-N
Compound name
6-nitro-N-pentadecyl-2-sulfanylidene-4H-1,3,2lambda5-benzodioxaphosphinin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.22116 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.22844 211.1
[M+Na]+ 479.21038 211.4
[M-H]- 455.21388 212.9
[M+NH4]+ 474.25498 219.7
[M+K]+ 495.18432 204.2
[M+H-H2O]+ 439.21842 204.6
[M+HCOO]- 501.21936 229.2
[M+CH3COO]- 515.23501 230.8
[M+Na-2H]- 477.19583 212.5
[M]+ 456.22061 216.0
[M]- 456.22171 216.0
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.