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]+ 329.080176 174.6
[M+Na]+ 351.062118 178.5
[M-H]- 327.065624 177.8
[M+NH4]+ 346.106723 196.4
[M+K]+ 367.036058 168.2
[M+H-H2O]+ 311.070160 176.0
[M+HCOO]- 373.071101 205.6
[M+CH3COO]- 387.086751 197.0
[M+Na-2H]- 349.047566 176.4
[M]+ 328.07235142 175.4
[M]- 328.07344858 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.