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

3
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

literature stripe

Patent stripe

patents stripe