CID 26643

Stauffer r-11261

Structural Information

Molecular Formula
C14H18N2O6S
SMILES
CCCSC(=O)OC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(C)CC
InChI
InChI=1S/C14H18N2O6S/c1-4-6-23-14(17)22-13-11(9(3)5-2)7-10(15(18)19)8-12(13)16(20)21/h7-9H,4-6H2,1-3H3
InChIKey
MFALETYLLPRSRG-UHFFFAOYSA-N
Compound name
(2-butan-2-yl-4,6-dinitrophenyl) propylsulfanylformate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.08856 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.09584 179.3
[M+Na]+ 365.07778 182.8
[M-H]- 341.08128 182.3
[M+NH4]+ 360.12238 200.3
[M+K]+ 381.05172 172.3
[M+H-H2O]+ 325.08582 180.5
[M+HCOO]- 387.08676 209.2
[M+CH3COO]- 401.10241 199.9
[M+Na-2H]- 363.06323 180.7
[M]+ 342.08801 180.5
[M]- 342.08911 180.5
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.