CID 79330

3-methyl-4-nitroanisole

Structural Information

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

2D Structure

compound 2d structure
5
Annotation Hits

0
References

273
Patents

167.05824 Da
Monoisotopic Mass

2.8
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.