CID 514852

Benzonitrile, 2-(3,4-dimethoxyphenoxy)-5-nitro-

Structural Information

Molecular Formula
C15H12N2O5
SMILES
COC1=C(C=C(C=C1)OC2=C(C=C(C=C2)[N+](=O)[O-])C#N)OC
InChI
InChI=1S/C15H12N2O5/c1-20-14-6-4-12(8-15(14)21-2)22-13-5-3-11(17(18)19)7-10(13)9-16/h3-8H,1-2H3
InChIKey
RPIBXKIUACFKNO-UHFFFAOYSA-N
Compound name
2-(3,4-dimethoxyphenoxy)-5-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

300.07462 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.08190 171.5
[M+Na]+ 323.06384 181.1
[M-H]- 299.06734 177.3
[M+NH4]+ 318.10844 184.1
[M+K]+ 339.03778 174.1
[M+H-H2O]+ 283.07188 161.1
[M+HCOO]- 345.07282 192.8
[M+CH3COO]- 359.08847 209.0
[M+Na-2H]- 321.04929 176.1
[M]+ 300.07407 169.5
[M]- 300.07517 169.5
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.