CID 20050

2-hexyl-4,6-dinitrophenol

Structural Information

Molecular Formula
C12H16N2O5
SMILES
CCCCCCC1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O
InChI
InChI=1S/C12H16N2O5/c1-2-3-4-5-6-9-7-10(13(16)17)8-11(12(9)15)14(18)19/h7-8,15H,2-6H2,1H3
InChIKey
UZZSJGULYYQOOY-UHFFFAOYSA-N
Compound name
2-hexyl-4,6-dinitrophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

268.10593 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.11321 161.9
[M+Na]+ 291.09515 167.4
[M-H]- 267.09865 164.2
[M+NH4]+ 286.13975 175.9
[M+K]+ 307.06909 156.8
[M+H-H2O]+ 251.10319 164.4
[M+HCOO]- 313.10413 185.5
[M+CH3COO]- 327.11978 186.9
[M+Na-2H]- 289.08060 167.8
[M]+ 268.10538 160.8
[M]- 268.10648 160.8
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