CID 13331245

2,3-dimethyl-4-nitrophenol

Structural Information

Molecular Formula
C8H9NO3
SMILES
CC1=C(C=CC(=C1C)O)[N+](=O)[O-]
InChI
InChI=1S/C8H9NO3/c1-5-6(2)8(10)4-3-7(5)9(11)12/h3-4,10H,1-2H3
InChIKey
DAEZHJNJHQAEPE-UHFFFAOYSA-N
Compound name
2,3-dimethyl-4-nitrophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

157
Patents

167.05824 Da
Monoisotopic Mass

1.4
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

No literature data available for this compound.

Patent stripe

patents stripe