CID 59544151

2-(2-(benzyloxy)-5-(tert-butyl)phenyl)-2-methylpropanenitrile

Structural Information

Molecular Formula
C21H25NO
SMILES
CC(C)(C)C1=CC(=C(C=C1)OCC2=CC=CC=C2)C(C)(C)C#N
InChI
InChI=1S/C21H25NO/c1-20(2,3)17-11-12-19(18(13-17)21(4,5)15-22)23-14-16-9-7-6-8-10-16/h6-13H,14H2,1-5H3
InChIKey
OQNXXSOKIYYHPZ-UHFFFAOYSA-N
Compound name
2-(5-tert-butyl-2-phenylmethoxyphenyl)-2-methylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

307.1936 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.20088 183.2
[M+Na]+ 330.18282 192.0
[M-H]- 306.18632 188.5
[M+NH4]+ 325.22742 196.7
[M+K]+ 346.15676 186.3
[M+H-H2O]+ 290.19086 169.5
[M+HCOO]- 352.19180 198.9
[M+CH3COO]- 366.20745 218.1
[M+Na-2H]- 328.16827 186.4
[M]+ 307.19305 180.2
[M]- 307.19415 180.2
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