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

8
Patents

296.1372 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.144476 170.8
[M+Na]+ 319.126418 175.1
[M-H]- 295.129924 172.7
[M+NH4]+ 314.171023 187.5
[M+K]+ 335.100358 164.6
[M+H-H2O]+ 279.134460 173.0
[M+HCOO]- 341.135401 201.6
[M+CH3COO]- 355.151051 193.3
[M+Na-2H]- 317.111866 174.6
[M]+ 296.13665142 169.7
[M]- 296.13774858 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