CID 21487

Stauffer r-11259

Structural Information

Molecular Formula
C12H14N2O6S
SMILES
CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)SC
InChI
InChI=1S/C12H14N2O6S/c1-4-7(2)9-5-8(13(16)17)6-10(14(18)19)11(9)20-12(15)21-3/h5-7H,4H2,1-3H3
InChIKey
AYECJGKYACALJY-UHFFFAOYSA-N
Compound name
(2-butan-2-yl-4,6-dinitrophenyl) methylsulfanylformate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.05725 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.06453 169.2
[M+Na]+ 337.04647 175.5
[M+NH4]+ 332.09107 177.9
[M+K]+ 353.02041 184.6
[M-H]- 313.04997 165.0
[M+Na-2H]- 335.03192 167.1
[M]+ 314.05670 171.1
[M]- 314.05780 171.1
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.