CID 114240

63799-11-1

Structural Information

Molecular Formula
C18H19N
SMILES
CC[C@H](C)CC1=CC=C(C=C1)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C18H19N/c1-3-14(2)12-15-4-8-17(9-5-15)18-10-6-16(13-19)7-11-18/h4-11,14H,3,12H2,1-2H3/t14-/m0/s1
InChIKey
DNJQGRFZQMOYGM-AWEZNQCLSA-N
Compound name
4-[4-[(2S)-2-methylbutyl]phenyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1926
Patents

249.15175 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.15903 161.5
[M+Na]+ 272.14097 175.9
[M+NH4]+ 267.18557 167.3
[M+K]+ 288.11491 163.8
[M-H]- 248.14447 159.4
[M+Na-2H]- 270.12642 168.0
[M]+ 249.15120 162.4
[M]- 249.15230 162.4
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