CID 12668051

2-(bromomethyl)-4-methoxybenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
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 135.4
[M+Na]+ 247.96815 149.6
[M-H]- 223.97165 140.3
[M+NH4]+ 243.01275 155.4
[M+K]+ 263.94209 138.4
[M+H-H2O]+ 207.97619 129.0
[M+HCOO]- 269.97713 156.4
[M+CH3COO]- 283.99278 198.4
[M+Na-2H]- 245.95360 142.9
[M]+ 224.97838 149.0
[M]- 224.97948 149.0
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