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 165.8
[M+Na]+ 288.13589 174.9
[M-H]- 264.13939 171.0
[M+NH4]+ 283.18049 180.6
[M+K]+ 304.10983 169.0
[M+H-H2O]+ 248.14393 151.8
[M+HCOO]- 310.14487 184.5
[M+CH3COO]- 324.16052 210.6
[M+Na-2H]- 286.12134 168.5
[M]+ 265.14612 162.4
[M]- 265.14722 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