CID 288665

4-methoxy-2-nitrobenzonitrile

Structural Information

Molecular Formula
C8H6N2O3
SMILES
COC1=CC(=C(C=C1)C#N)[N+](=O)[O-]
InChI
InChI=1S/C8H6N2O3/c1-13-7-3-2-6(5-9)8(4-7)10(11)12/h2-4H,1H3
InChIKey
UUYPUFCWSUBTFP-UHFFFAOYSA-N
Compound name
4-methoxy-2-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

196
Patents

178.03784 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.04512 138.9
[M+Na]+ 201.02706 149.0
[M-H]- 177.03056 142.5
[M+NH4]+ 196.07166 156.3
[M+K]+ 217.00100 143.6
[M+H-H2O]+ 161.03510 130.8
[M+HCOO]- 223.03604 161.1
[M+CH3COO]- 237.05169 188.1
[M+Na-2H]- 199.01251 145.9
[M]+ 178.03729 134.2
[M]- 178.03839 134.2
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