CID 97249

3-(bromomethyl)benzonitrile

Structural Information

Molecular Formula
C8H6BrN
SMILES
C1=CC(=CC(=C1)C#N)CBr
InChI
InChI=1S/C8H6BrN/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5H2
InChIKey
CVKOOKPNCVYHNY-UHFFFAOYSA-N
Compound name
3-(bromomethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

4566
Patents

194.96835 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.975626 129.7
[M+Na]+ 217.957568 143.8
[M-H]- 193.961074 134.6
[M+NH4]+ 213.002173 150.6
[M+K]+ 233.931508 132.2
[M+H-H2O]+ 177.965610 123.6
[M+HCOO]- 239.966551 150.8
[M+CH3COO]- 253.982201 193.3
[M+Na-2H]- 215.943016 138.3
[M]+ 194.96780142 141.6
[M]- 194.96889858 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