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 174.6
[M+Na]+ 351.06212 178.5
[M-H]- 327.06562 177.8
[M+NH4]+ 346.10672 196.4
[M+K]+ 367.03606 168.2
[M+H-H2O]+ 311.07016 176.0
[M+HCOO]- 373.07110 205.6
[M+CH3COO]- 387.08675 197.0
[M+Na-2H]- 349.04757 176.4
[M]+ 328.07235 175.4
[M]- 328.07345 175.4
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.