CID 22273674

5-(bromomethyl)-2-methoxybenzonitrile

Structural Information

Molecular Formula
C9H8BrNO
SMILES
COC1=C(C=C(C=C1)CBr)C#N
InChI
InChI=1S/C9H8BrNO/c1-12-9-3-2-7(5-10)4-8(9)6-11/h2-4H,5H2,1H3
InChIKey
VRUNGNUGLFXRSB-UHFFFAOYSA-N
Compound name
5-(bromomethyl)-2-methoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

75
Patents

224.97893 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.98621 139.8
[M+Na]+ 247.96815 144.3
[M+NH4]+ 243.01275 142.3
[M+K]+ 263.94209 140.6
[M-H]- 223.97165 134.6
[M+Na-2H]- 245.95360 141.9
[M]+ 224.97838 137.3
[M]- 224.97948 137.3
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