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

51
Patents

307.1936 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.200876 183.2
[M+Na]+ 330.182818 192.0
[M-H]- 306.186324 188.5
[M+NH4]+ 325.227423 196.7
[M+K]+ 346.156758 186.3
[M+H-H2O]+ 290.190860 169.5
[M+HCOO]- 352.191801 198.9
[M+CH3COO]- 366.207451 218.1
[M+Na-2H]- 328.168266 186.4
[M]+ 307.19305142 180.2
[M]- 307.19414858 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