CID 25067362

3-bromo-5-methoxybenzonitrile

Structural Information

Molecular Formula
C8H6BrNO
SMILES
COC1=CC(=CC(=C1)C#N)Br
InChI
InChI=1S/C8H6BrNO/c1-11-8-3-6(5-10)2-7(9)4-8/h2-4H,1H3
InChIKey
NNWRYZGZCCTKQW-UHFFFAOYSA-N
Compound name
3-bromo-5-methoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

192
Patents

210.96329 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.97057 135.7
[M+Na]+ 233.95251 140.4
[M+NH4]+ 228.99711 138.4
[M+K]+ 249.92645 136.9
[M-H]- 209.95601 130.6
[M+Na-2H]- 231.93796 138.1
[M]+ 210.96274 133.2
[M]- 210.96384 133.2
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