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

22
Patents

212.04332 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.050596 142.3
[M+Na]+ 235.032538 149.5
[M-H]- 211.036044 145.4
[M+NH4]+ 230.077143 158.5
[M+K]+ 251.006478 139.9
[M+H-H2O]+ 195.040580 145.6
[M+HCOO]- 257.041521 167.3
[M+CH3COO]- 271.057171 174.9
[M+Na-2H]- 233.017986 150.4
[M]+ 212.04277142 139.9
[M]- 212.04386858 139.9
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