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]+ 315.064526 169.8
[M+Na]+ 337.046468 174.2
[M-H]- 313.049974 173.2
[M+NH4]+ 332.091073 182.4
[M+K]+ 353.020408 164.1
[M+H-H2O]+ 297.054510 171.4
[M+HCOO]- 359.055451 187.6
[M+CH3COO]- 373.071101 194.1
[M+Na-2H]- 335.031916 172.1
[M]+ 314.05670142 170.4
[M]- 314.05779858 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.