CID 3017387

63149-81-5

Structural Information

Molecular Formula
C14H20N2O5
SMILES
C1=CC=C(C(=C1)CC(CCCCCC[N+](=O)[O-])[N+](=O)[O-])O
InChI
InChI=1S/C14H20N2O5/c17-14-9-5-4-7-12(14)11-13(16(20)21)8-3-1-2-6-10-15(18)19/h4-5,7,9,13,17H,1-3,6,8,10-11H2
InChIKey
IEAIACCKVIARIW-UHFFFAOYSA-N
Compound name
2-(2,8-dinitrooctyl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

296.1372 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.14448 171.9
[M+Na]+ 319.12642 174.5
[M-H]- 295.12992 173.2
[M+NH4]+ 314.17102 184.1
[M+K]+ 335.10036 163.9
[M+H-H2O]+ 279.13446 173.6
[M+HCOO]- 341.13540 193.9
[M+CH3COO]- 355.15105 191.2
[M+Na-2H]- 317.11187 176.8
[M]+ 296.13665 170.1
[M]- 296.13775 170.1
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