CID 1392696

1040141-34-1

Structural Information

Molecular Formula
C13H8BrN
SMILES
C1=CC(=CC(=C1)C2=CC(=CC=C2)Br)C#N
InChI
InChI=1S/C13H8BrN/c14-13-6-2-5-12(8-13)11-4-1-3-10(7-11)9-15/h1-8H
InChIKey
ZGFNNKFDFLYWQM-UHFFFAOYSA-N
Compound name
3-(3-bromophenyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

71
Patents

256.984 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.99128 149.4
[M+Na]+ 279.97322 163.6
[M-H]- 255.97672 156.3
[M+NH4]+ 275.01782 167.8
[M+K]+ 295.94716 149.9
[M+H-H2O]+ 239.98126 142.4
[M+HCOO]- 301.98220 170.1
[M+CH3COO]- 315.99785 162.9
[M+Na-2H]- 277.95867 156.5
[M]+ 256.98345 160.8
[M]- 256.98455 160.8
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