CID 114240

(s)-4'-(2-methylbutyl)[1,1'-biphenyl]-4-carbonitrile

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

1987
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 163.0
[M+Na]+ 272.14097 172.2
[M-H]- 248.14447 168.2
[M+NH4]+ 267.18557 178.5
[M+K]+ 288.11491 165.7
[M+H-H2O]+ 232.14901 149.2
[M+HCOO]- 294.14995 181.5
[M+CH3COO]- 308.16560 208.8
[M+Na-2H]- 270.12642 165.7
[M]+ 249.15120 158.3
[M]- 249.15230 158.3
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