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

1
Patents

301.24057 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.247846 178.9
[M+Na]+ 324.229788 186.5
[M-H]- 300.233294 181.7
[M+NH4]+ 319.274393 193.2
[M+K]+ 340.203728 182.7
[M+H-H2O]+ 284.237830 166.4
[M+HCOO]- 346.238771 193.9
[M+CH3COO]- 360.254421 220.1
[M+Na-2H]- 322.215236 181.0
[M]+ 301.24002142 178.4
[M]- 301.24111858 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