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]+ 266.153946 165.8
[M+Na]+ 288.135888 174.9
[M-H]- 264.139394 171.0
[M+NH4]+ 283.180493 180.6
[M+K]+ 304.109828 169.0
[M+H-H2O]+ 248.143930 151.8
[M+HCOO]- 310.144871 184.5
[M+CH3COO]- 324.160521 210.6
[M+Na-2H]- 286.121336 168.5
[M]+ 265.14612142 162.4
[M]- 265.14721858 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

No literature data available for this compound.

Patent stripe

patents stripe