CID 20041

Dinosam

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

13
References

10029
Patents

254.09027 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.097546 156.1
[M+Na]+ 277.079488 161.8
[M-H]- 253.082994 158.6
[M+NH4]+ 272.124093 170.5
[M+K]+ 293.053428 151.9
[M+H-H2O]+ 237.087530 158.9
[M+HCOO]- 299.088471 179.1
[M+CH3COO]- 313.104121 184.5
[M+Na-2H]- 275.064936 161.5
[M]+ 254.08972142 154.0
[M]- 254.09081858 154.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe