CID 17030

2,6-dimethyl-4-nitrophenol

Structural Information

Molecular Formula
C8H9NO3
SMILES
CC1=CC(=CC(=C1O)C)[N+](=O)[O-]
InChI
InChI=1S/C8H9NO3/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4,10H,1-2H3
InChIKey
FNORUNUDZNWQFF-UHFFFAOYSA-N
Compound name
2,6-dimethyl-4-nitrophenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

666
Patents

167.05824 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.06552 131.2
[M+Na]+ 190.04746 145.2
[M+NH4]+ 185.09206 139.5
[M+K]+ 206.02140 142.2
[M-H]- 166.05096 134.3
[M+Na-2H]- 188.03291 137.4
[M]+ 167.05769 134.0
[M]- 167.05879 134.0
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