CID 22452

Stauffer r-11260

Structural Information

Molecular Formula
C13H16N2O6S
SMILES
CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)SCC
InChI
InChI=1S/C13H16N2O6S/c1-4-8(3)10-6-9(14(17)18)7-11(15(19)20)12(10)21-13(16)22-5-2/h6-8H,4-5H2,1-3H3
InChIKey
QKKGMEKXCCXHKQ-UHFFFAOYSA-N
Compound name
(2-butan-2-yl-4,6-dinitrophenyl) ethylsulfanylformate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.0729 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.08018 173.1
[M+Na]+ 351.06212 179.3
[M+NH4]+ 346.10672 181.7
[M+K]+ 367.03606 188.2
[M-H]- 327.06562 168.8
[M+Na-2H]- 349.04757 170.6
[M]+ 328.07235 174.9
[M]- 328.07345 174.9
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.