CID 7021625

3-bromo-4-hydroxy-5-methoxybenzonitrile

Structural Information

Molecular Formula
C8H6BrNO2
SMILES
COC1=C(C(=CC(=C1)C#N)Br)O
InChI
InChI=1S/C8H6BrNO2/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-3,11H,1H3
InChIKey
FHXLXRNDUJYBEQ-UHFFFAOYSA-N
Compound name
3-bromo-4-hydroxy-5-methoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

226.95819 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.96547 138.5
[M+Na]+ 249.94741 142.7
[M+NH4]+ 244.99201 140.5
[M+K]+ 265.92135 139.9
[M-H]- 225.95091 132.6
[M+Na-2H]- 247.93286 139.9
[M]+ 226.95764 135.7
[M]- 226.95874 135.7
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

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