CID 1511288

4,5-dimethoxy-2-nitrobenzonitrile

Structural Information

Molecular Formula
C9H8N2O4
SMILES
COC1=C(C=C(C(=C1)C#N)[N+](=O)[O-])OC
InChI
InChI=1S/C9H8N2O4/c1-14-8-3-6(5-10)7(11(12)13)4-9(8)15-2/h3-4H,1-2H3
InChIKey
NQSQQGDTYKGCOT-UHFFFAOYSA-N
Compound name
4,5-dimethoxy-2-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
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

literature stripe

Patent stripe

patents stripe