CID 175830

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

Structural Information

Molecular Formula
C10H13N2O4PS
SMILES
CC(C)NP1(=S)OCC2=C(O1)C=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C10H13N2O4PS/c1-7(2)11-17(18)15-6-8-5-9(12(13)14)3-4-10(8)16-17/h3-5,7H,6H2,1-2H3,(H,11,18)
InChIKey
BHMIEZASVUEXOJ-UHFFFAOYSA-N
Compound name
6-nitro-N-propan-2-yl-2-sulfanylidene-4H-1,3,2lambda5-benzodioxaphosphinin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.03336 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.04064 155.1
[M+Na]+ 311.02258 160.5
[M-H]- 287.02608 159.5
[M+NH4]+ 306.06718 170.7
[M+K]+ 326.99652 156.5
[M+H-H2O]+ 271.03062 151.3
[M+HCOO]- 333.03156 176.3
[M+CH3COO]- 347.04721 195.5
[M+Na-2H]- 309.00803 161.3
[M]+ 288.03281 155.7
[M]- 288.03391 155.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.