CID 291867

2-methoxy-4-nitrobenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

175
Patents

178.03784 Da
Monoisotopic Mass

1.9
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

No literature data available for this compound.

Patent stripe

patents stripe