CID 4168690

4-chloro-beta-methyl-alpha-phenylhydrocinnamonitrile

Structural Information

Molecular Formula
C16H14ClN
SMILES
CC(C1=CC=C(C=C1)Cl)C(C#N)C2=CC=CC=C2
InChI
InChI=1S/C16H14ClN/c1-12(13-7-9-15(17)10-8-13)16(11-18)14-5-3-2-4-6-14/h2-10,12,16H,1H3
InChIKey
BMMSJCAFMDIZIH-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-2-phenylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.08148 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.08876 162.3
[M+Na]+ 278.07070 172.2
[M-H]- 254.07420 167.3
[M+NH4]+ 273.11530 178.0
[M+K]+ 294.04464 164.4
[M+H-H2O]+ 238.07874 149.4
[M+HCOO]- 300.07968 176.4
[M+CH3COO]- 314.09533 206.5
[M+Na-2H]- 276.05615 165.0
[M]+ 255.08093 158.1
[M]- 255.08203 158.1
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

No patent data available for this compound.