CID 26642

Stauffer r-11114

Structural Information

Molecular Formula
C15H20N2O6S
SMILES
CCCCSC(=O)OC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(C)CC
InChI
InChI=1S/C15H20N2O6S/c1-4-6-7-24-15(18)23-14-12(10(3)5-2)8-11(16(19)20)9-13(14)17(21)22/h8-10H,4-7H2,1-3H3
InChIKey
CZWKWVSHPUKOAT-UHFFFAOYSA-N
Compound name
(2-butan-2-yl-4,6-dinitrophenyl) butylsulfanylformate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.10422 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.11150 184.0
[M+Na]+ 379.09344 187.1
[M-H]- 355.09694 186.8
[M+NH4]+ 374.13804 204.1
[M+K]+ 395.06738 176.4
[M+H-H2O]+ 339.10148 185.1
[M+HCOO]- 401.10242 212.7
[M+CH3COO]- 415.11807 202.8
[M+Na-2H]- 377.07889 184.9
[M]+ 356.10367 185.5
[M]- 356.10477 185.5
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.