CID 688216

58600-86-5

Structural Information

Molecular Formula
C18H19NO
SMILES
CC[C@H](C)COC1=CC=C(C=C1)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C18H19NO/c1-3-14(2)13-20-18-10-8-17(9-11-18)16-6-4-15(12-19)5-7-16/h4-11,14H,3,13H2,1-2H3/t14-/m0/s1
InChIKey
WBUQBWQWNDKJJR-AWEZNQCLSA-N
Compound name
4-[4-[(2S)-2-methylbutoxy]phenyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

28
Patents

265.14667 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.15395 164.3
[M+Na]+ 288.13589 178.3
[M+NH4]+ 283.18049 169.6
[M+K]+ 304.10983 166.7
[M-H]- 264.13939 161.7
[M+Na-2H]- 286.12134 170.4
[M]+ 265.14612 164.9
[M]- 265.14722 164.9
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

patents stripe