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
2
Annotation Hits

13
References

8854
Patents

254.09027 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.09755 156.1
[M+Na]+ 277.07949 161.8
[M-H]- 253.08299 158.6
[M+NH4]+ 272.12409 170.5
[M+K]+ 293.05343 151.9
[M+H-H2O]+ 237.08753 158.9
[M+HCOO]- 299.08847 179.1
[M+CH3COO]- 313.10412 184.5
[M+Na-2H]- 275.06494 161.5
[M]+ 254.08972 154.0
[M]- 254.09082 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