CID 84450

2,4-dimethyl-6-nitrophenol

Structural Information

Molecular Formula
C8H9NO3
SMILES
CC1=CC(=C(C(=C1)[N+](=O)[O-])O)C
InChI
InChI=1S/C8H9NO3/c1-5-3-6(2)8(10)7(4-5)9(11)12/h3-4,10H,1-2H3
InChIKey
KJRCHILWKQLEBC-UHFFFAOYSA-N
Compound name
2,4-dimethyl-6-nitrophenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

48
Patents

167.05824 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.06552 130.6
[M+Na]+ 190.04746 139.7
[M-H]- 166.05096 134.1
[M+NH4]+ 185.09206 150.5
[M+K]+ 206.02140 134.0
[M+H-H2O]+ 150.05550 130.4
[M+HCOO]- 212.05644 155.5
[M+CH3COO]- 226.07209 172.2
[M+Na-2H]- 188.03291 137.8
[M]+ 167.05769 129.9
[M]- 167.05879 129.9
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