CID 3076152

N-(1-methylpropyl)-6-nitro-4h-1,3,2-benzodioxaphosphorin-2-amine 2-sulfide

Structural Information

Molecular Formula
C11H15N2O4PS
SMILES
CCC(C)NP1(=S)OCC2=C(O1)C=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C11H15N2O4PS/c1-3-8(2)12-18(19)16-7-9-6-10(13(14)15)4-5-11(9)17-18/h4-6,8H,3,7H2,1-2H3,(H,12,19)
InChIKey
QJBGTKGOASBMCL-UHFFFAOYSA-N
Compound name
N-butan-2-yl-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

302.049 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.05628 159.7
[M+Na]+ 325.03822 170.2
[M+NH4]+ 320.08282 168.3
[M+K]+ 341.01216 164.9
[M-H]- 301.04172 165.2
[M+Na-2H]- 323.02367 163.9
[M]+ 302.04845 163.0
[M]- 302.04955 163.0
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.