CID 735526

3-bromo-4,5-dimethoxybenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
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

No literature data available for this compound.

Patent stripe

patents stripe