CID 1501912

114772-54-2

Structural Information

Molecular Formula
C14H10BrN
SMILES
C1=CC=C(C(=C1)C#N)C2=CC=C(C=C2)CBr
InChI
InChI=1S/C14H10BrN/c15-9-11-5-7-12(8-6-11)14-4-2-1-3-13(14)10-16/h1-8H,9H2
InChIKey
LFFIEVAMVPCZNA-UHFFFAOYSA-N
Compound name
2-[4-(bromomethyl)phenyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

1424
Patents

270.99966 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.006936 153.4
[M+Na]+ 293.988878 167.3
[M-H]- 269.992384 160.1
[M+NH4]+ 289.033483 171.4
[M+K]+ 309.962818 153.4
[M+H-H2O]+ 253.996920 146.2
[M+HCOO]- 315.997861 173.9
[M+CH3COO]- 330.013511 166.5
[M+Na-2H]- 291.974326 160.1
[M]+ 270.99911142 165.1
[M]- 271.00020858 165.1
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