CID 96575

4-bromo-2,2-diphenylbutyronitrile

Structural Information

Molecular Formula
C16H14BrN
SMILES
C1=CC=C(C=C1)C(CCBr)(C#N)C2=CC=CC=C2
InChI
InChI=1S/C16H14BrN/c17-12-11-16(13-18,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10H,11-12H2
InChIKey
IGYSFJHVFHNOEI-UHFFFAOYSA-N
Compound name
4-bromo-2,2-diphenylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

274
Patents

299.03094 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.03822 166.5
[M+Na]+ 322.02016 178.4
[M-H]- 298.02366 172.4
[M+NH4]+ 317.06476 183.0
[M+K]+ 337.99410 164.3
[M+H-H2O]+ 282.02820 159.0
[M+HCOO]- 344.02914 184.9
[M+CH3COO]- 358.04479 209.1
[M+Na-2H]- 320.00561 173.4
[M]+ 299.03039 177.6
[M]- 299.03149 177.6
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