CID 4296227

2-bromo-4,5-dimethoxybenzonitrile

Structural Information

Molecular Formula
C9H8BrNO2
SMILES
COC1=C(C=C(C(=C1)C#N)Br)OC
InChI
InChI=1S/C9H8BrNO2/c1-12-8-3-6(5-11)7(10)4-9(8)13-2/h3-4H,1-2H3
InChIKey
BCLBFUAPLHUFET-UHFFFAOYSA-N
Compound name
2-bromo-4,5-dimethoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

240.97385 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.981126 136.7
[M+Na]+ 263.963068 151.5
[M-H]- 239.966574 141.9
[M+NH4]+ 259.007673 156.3
[M+K]+ 279.937008 140.9
[M+H-H2O]+ 223.971110 130.2
[M+HCOO]- 285.972051 157.8
[M+CH3COO]- 299.987701 201.1
[M+Na-2H]- 261.948516 143.7
[M]+ 240.97330142 151.8
[M]- 240.97439858 151.8
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