CID 3032447

2,4-dinitro-6-(1-methylheptyl)phenol

Structural Information

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

2D Structure

compound 2d structure
5
Annotation Hits

2
References

16
Patents

296.1372 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.14448 170.8
[M+Na]+ 319.12642 175.1
[M-H]- 295.12992 172.7
[M+NH4]+ 314.17102 187.5
[M+K]+ 335.10036 164.6
[M+H-H2O]+ 279.13446 173.0
[M+HCOO]- 341.13540 201.6
[M+CH3COO]- 355.15105 193.3
[M+Na-2H]- 317.11187 174.6
[M]+ 296.13665 169.7
[M]- 296.13775 169.7
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