CID 77733

4-ethyl-2,6-dinitrophenol

Structural Information

Molecular Formula
C8H8N2O5
SMILES
CCC1=CC(=C(C(=C1)[N+](=O)[O-])O)[N+](=O)[O-]
InChI
InChI=1S/C8H8N2O5/c1-2-5-3-6(9(12)13)8(11)7(4-5)10(14)15/h3-4,11H,2H2,1H3
InChIKey
CIXQCVNMEAPWFG-UHFFFAOYSA-N
Compound name
4-ethyl-2,6-dinitrophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

212.04332 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.05060 148.0
[M+Na]+ 235.03254 154.5
[M+NH4]+ 230.07714 156.8
[M+K]+ 251.00648 164.1
[M-H]- 211.03604 148.4
[M+Na-2H]- 233.01799 149.4
[M]+ 212.04277 149.7
[M]- 212.04387 149.7
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