CID 22591181

4-bromo-3-methoxybenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

401
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

literature stripe

Patent stripe

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