CID 514844

Benzonitrile, 2-(3-methoxyphenoxy)-5-nitro-

Structural Information

Molecular Formula
C14H10N2O4
SMILES
COC1=CC(=CC=C1)OC2=C(C=C(C=C2)[N+](=O)[O-])C#N
InChI
InChI=1S/C14H10N2O4/c1-19-12-3-2-4-13(8-12)20-14-6-5-11(16(17)18)7-10(14)9-15/h2-8H,1H3
InChIKey
AGCPOYBCAIEKMA-UHFFFAOYSA-N
Compound name
2-(3-methoxyphenoxy)-5-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

270.06406 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.07134 165.5
[M+Na]+ 293.05328 175.0
[M-H]- 269.05678 171.1
[M+NH4]+ 288.09788 179.0
[M+K]+ 309.02722 167.3
[M+H-H2O]+ 253.06132 155.3
[M+HCOO]- 315.06226 186.9
[M+CH3COO]- 329.07791 203.4
[M+Na-2H]- 291.03873 170.9
[M]+ 270.06351 161.6
[M]- 270.06461 161.6
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