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

13
Patents

208.0484 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.055676 144.6
[M+Na]+ 231.037618 155.0
[M-H]- 207.041124 148.5
[M+NH4]+ 226.082223 161.2
[M+K]+ 247.011558 150.0
[M+H-H2O]+ 191.045660 136.4
[M+HCOO]- 253.046601 166.7
[M+CH3COO]- 267.062251 193.7
[M+Na-2H]- 229.023066 150.8
[M]+ 208.04785142 141.8
[M]- 208.04894858 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