CID 4267958

3-methoxy-5-nitrobenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

178.03784 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.045116 138.9
[M+Na]+ 201.027058 149.0
[M-H]- 177.030564 142.5
[M+NH4]+ 196.071663 156.3
[M+K]+ 217.000998 143.6
[M+H-H2O]+ 161.035100 130.8
[M+HCOO]- 223.036041 161.1
[M+CH3COO]- 237.051691 188.1
[M+Na-2H]- 199.012506 145.9
[M]+ 178.03729142 134.2
[M]- 178.03838858 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