CID 138660

6099-79-2

Structural Information

Molecular Formula
C11H14N2O5
SMILES
CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC
InChI
InChI=1S/C11H14N2O5/c1-4-7(2)9-5-8(12(14)15)6-10(13(16)17)11(9)18-3/h5-7H,4H2,1-3H3
InChIKey
UVYHORVGKZXEMP-UHFFFAOYSA-N
Compound name
1-butan-2-yl-2-methoxy-3,5-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

254.09027 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.097546 156.7
[M+Na]+ 277.079488 162.8
[M-H]- 253.082994 160.6
[M+NH4]+ 272.124093 171.9
[M+K]+ 293.053428 153.9
[M+H-H2O]+ 237.087530 159.4
[M+HCOO]- 299.088471 181.1
[M+CH3COO]- 313.104121 187.3
[M+Na-2H]- 275.064936 162.4
[M]+ 254.08972142 156.5
[M]- 254.09081858 156.5
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

patents stripe