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

3
Patents

254.09027 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.09755 156.7
[M+Na]+ 277.07949 162.8
[M-H]- 253.08299 160.6
[M+NH4]+ 272.12409 171.9
[M+K]+ 293.05343 153.9
[M+H-H2O]+ 237.08753 159.4
[M+HCOO]- 299.08847 181.1
[M+CH3COO]- 313.10412 187.3
[M+Na-2H]- 275.06494 162.4
[M]+ 254.08972 156.5
[M]- 254.09082 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