CID 21459049

3,4-dimethoxy-5-nitrobenzonitrile

Structural Information

Molecular Formula
C9H8N2O4
SMILES
COC1=CC(=CC(=C1OC)[N+](=O)[O-])C#N
InChI
InChI=1S/C9H8N2O4/c1-14-8-4-6(5-10)3-7(11(12)13)9(8)15-2/h3-4H,1-2H3
InChIKey
BCYDBQTTWGWRRF-UHFFFAOYSA-N
Compound name
3,4-dimethoxy-5-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

208.0484 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.05568 144.6
[M+Na]+ 231.03762 155.0
[M-H]- 207.04112 148.5
[M+NH4]+ 226.08222 161.2
[M+K]+ 247.01156 150.0
[M+H-H2O]+ 191.04566 136.4
[M+HCOO]- 253.04660 166.7
[M+CH3COO]- 267.06225 193.7
[M+Na-2H]- 229.02307 150.8
[M]+ 208.04785 141.8
[M]- 208.04895 141.8
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