CID 20040

2,6-dinitro-4-octylphenol

Structural Information

Molecular Formula
C14H20N2O5
SMILES
CCCCCCCCC1=CC(=C(C(=C1)[N+](=O)[O-])O)[N+](=O)[O-]
InChI
InChI=1S/C14H20N2O5/c1-2-3-4-5-6-7-8-11-9-12(15(18)19)14(17)13(10-11)16(20)21/h9-10,17H,2-8H2,1H3
InChIKey
NYGISSDEOKKXOE-UHFFFAOYSA-N
Compound name
2,6-dinitro-4-octylphenol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

7
Patents

296.1372 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.144476 171.6
[M+Na]+ 319.126418 176.2
[M-H]- 295.129924 173.5
[M+NH4]+ 314.171023 184.5
[M+K]+ 335.100358 165.2
[M+H-H2O]+ 279.134460 173.6
[M+HCOO]- 341.135401 194.5
[M+CH3COO]- 355.151051 192.8
[M+Na-2H]- 317.111866 176.5
[M]+ 296.13665142 171.2
[M]- 296.13774858 171.2
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