CID 27914

4-bromophenylacetonitrile

Structural Information

Molecular Formula
C8H6BrN
SMILES
C1=CC(=CC=C1CC#N)Br
InChI
InChI=1S/C8H6BrN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2
InChIKey
MFHFWRBXPQDZSA-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2686
Patents

194.96835 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.97563 129.7
[M+Na]+ 217.95757 143.8
[M-H]- 193.96107 134.6
[M+NH4]+ 213.00217 150.6
[M+K]+ 233.93151 132.2
[M+H-H2O]+ 177.96561 123.6
[M+HCOO]- 239.96655 150.8
[M+CH3COO]- 253.98220 193.3
[M+Na-2H]- 215.94302 138.3
[M]+ 194.96780 141.6
[M]- 194.96890 141.6
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