CID 6451697

2-isooctyl-4,6-dinitrophenol

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

296.1372 Da
Monoisotopic Mass

5.6
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

No literature data available for this compound.

Patent stripe

patents stripe