CID 316176

Methyl 4-nitrobenzyl ether

Structural Information

Molecular Formula
C8H9NO3
SMILES
COCC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C8H9NO3/c1-12-6-7-2-4-8(5-3-7)9(10)11/h2-5H,6H2,1H3
InChIKey
IAZCGAQNYXPMFF-UHFFFAOYSA-N
Compound name
1-(methoxymethyl)-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

851
Patents

167.05824 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.065516 132.1
[M+Na]+ 190.047458 139.7
[M-H]- 166.050964 136.1
[M+NH4]+ 185.092063 152.0
[M+K]+ 206.021398 134.8
[M+H-H2O]+ 150.055500 131.0
[M+HCOO]- 212.056441 158.4
[M+CH3COO]- 226.072091 172.8
[M+Na-2H]- 188.032906 140.9
[M]+ 167.05769142 132.4
[M]- 167.05878858 132.4
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