CID 522655

3-bromo-4-methoxyphenylacetonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

174
Patents

224.97893 Da
Monoisotopic Mass

1.9
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

literature stripe

Patent stripe

patents stripe