CID 80194

6099-80-5

Structural Information

Molecular Formula
C11H14N2O5
SMILES
CC(C)(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC
InChI
InChI=1S/C11H14N2O5/c1-11(2,3)8-5-7(12(14)15)6-9(13(16)17)10(8)18-4/h5-6H,1-4H3
InChIKey
WDRYOUPJEPKJGH-UHFFFAOYSA-N
Compound name
1-tert-butyl-2-methoxy-3,5-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.09027 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.097546 155.5
[M+Na]+ 277.079488 162.4
[M-H]- 253.082994 159.9
[M+NH4]+ 272.124093 171.1
[M+K]+ 293.053428 153.5
[M+H-H2O]+ 237.087530 158.9
[M+HCOO]- 299.088471 179.5
[M+CH3COO]- 313.104121 186.1
[M+Na-2H]- 275.064936 164.2
[M]+ 254.08972142 155.4
[M]- 254.09081858 155.4
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.