CID 73555759

Phenol, isooctyldinitro-

Structural Information

Molecular Formula
C14H20N2O5
SMILES
CC(C)CCCCCC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]
InChI
InChI=1S/C14H20N2O5/c1-10(2)6-4-3-5-7-12-13(15(18)19)8-11(17)9-14(12)16(20)21/h8-10,17H,3-7H2,1-2H3
InChIKey
LZHVTZNVSMHVQV-UHFFFAOYSA-N
Compound name
4-(6-methylheptyl)-3,5-dinitrophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.1372 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.14448 172.0
[M+Na]+ 319.12642 177.7
[M+NH4]+ 314.17102 180.2
[M+K]+ 335.10036 186.2
[M-H]- 295.12992 167.0
[M+Na-2H]- 317.11187 169.1
[M]+ 296.13665 173.3
[M]- 296.13775 173.3
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.