CID 4122990

3-bromo-4,5-diethoxybenzonitrile

Structural Information

Molecular Formula
C11H12BrNO2
SMILES
CCOC1=C(C(=CC(=C1)C#N)Br)OCC
InChI
InChI=1S/C11H12BrNO2/c1-3-14-10-6-8(7-13)5-9(12)11(10)15-4-2/h5-6H,3-4H2,1-2H3
InChIKey
DPLJNTWBXCKJOL-UHFFFAOYSA-N
Compound name
3-bromo-4,5-diethoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

221
Patents

269.00513 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.01241 144.8
[M+Na]+ 291.99435 158.8
[M-H]- 267.99785 149.7
[M+NH4]+ 287.03895 163.4
[M+K]+ 307.96829 147.8
[M+H-H2O]+ 252.00239 137.9
[M+HCOO]- 314.00333 165.4
[M+CH3COO]- 328.01898 206.1
[M+Na-2H]- 289.97980 150.8
[M]+ 269.00458 160.5
[M]- 269.00568 160.5
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