CID 79291

3-methyl-2-nitroanisole

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

165
Patents

167.05824 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.06552 131.3
[M+Na]+ 190.04746 139.8
[M-H]- 166.05096 135.7
[M+NH4]+ 185.09206 151.5
[M+K]+ 206.02140 135.0
[M+H-H2O]+ 150.05550 130.5
[M+HCOO]- 212.05644 157.6
[M+CH3COO]- 226.07209 173.9
[M+Na-2H]- 188.03291 139.5
[M]+ 167.05769 132.0
[M]- 167.05879 132.0
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