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 169.8
[M+Na]+ 337.04647 174.2
[M-H]- 313.04997 173.2
[M+NH4]+ 332.09107 182.4
[M+K]+ 353.02041 164.1
[M+H-H2O]+ 297.05451 171.4
[M+HCOO]- 359.05545 187.6
[M+CH3COO]- 373.07110 194.1
[M+Na-2H]- 335.03192 172.1
[M]+ 314.05670 170.4
[M]- 314.05780 170.4
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.