CID 118935

4-(2,4-di-tert-pentylphenoxy)butyronitrile

Structural Information

Molecular Formula
C20H31NO
SMILES
CCC(C)(C)C1=CC(=C(C=C1)OCCCC#N)C(C)(C)CC
InChI
InChI=1S/C20H31NO/c1-7-19(3,4)16-11-12-18(22-14-10-9-13-21)17(15-16)20(5,6)8-2/h11-12,15H,7-10,14H2,1-6H3
InChIKey
JEWCXPGDBLFXNE-UHFFFAOYSA-N
Compound name
4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

301.24057 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.24785 178.9
[M+Na]+ 324.22979 186.5
[M-H]- 300.23329 181.7
[M+NH4]+ 319.27439 193.2
[M+K]+ 340.20373 182.7
[M+H-H2O]+ 284.23783 166.4
[M+HCOO]- 346.23877 193.9
[M+CH3COO]- 360.25442 220.1
[M+Na-2H]- 322.21524 181.0
[M]+ 301.24002 178.4
[M]- 301.24112 178.4
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