CID 21149498

Dinitrooctylphenole

Structural Information

Molecular Formula
C14H20N2O5
SMILES
CCCCCCCC(C1=CC=CC=C1O)([N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H20N2O5/c1-2-3-4-5-8-11-14(15(18)19,16(20)21)12-9-6-7-10-13(12)17/h6-7,9-10,17H,2-5,8,11H2,1H3
InChIKey
DAMBYUVLKXLFHA-UHFFFAOYSA-N
Compound name
2-(1,1-dinitrooctyl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

296.1372 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.144476 170.7
[M+Na]+ 319.126418 174.0
[M-H]- 295.129924 172.4
[M+NH4]+ 314.171023 183.5
[M+K]+ 335.100358 163.4
[M+H-H2O]+ 279.134460 173.1
[M+HCOO]- 341.135401 201.1
[M+CH3COO]- 355.151051 190.7
[M+Na-2H]- 317.111866 178.5
[M]+ 296.13665142 169.1
[M]- 296.13774858 169.1
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