CID 19977207

3-(2,4-di-tert-butylphenoxy)propanenitrile

Structural Information

Molecular Formula
C17H25NO
SMILES
CC(C)(C)C1=CC(=C(C=C1)OCCC#N)C(C)(C)C
InChI
InChI=1S/C17H25NO/c1-16(2,3)13-8-9-15(19-11-7-10-18)14(12-13)17(4,5)6/h8-9,12H,7,11H2,1-6H3
InChIKey
REHMHKBXKSFACE-UHFFFAOYSA-N
Compound name
3-(2,4-ditert-butylphenoxy)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

259.1936 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.200876 167.5
[M+Na]+ 282.182818 176.4
[M-H]- 258.186324 171.0
[M+NH4]+ 277.227423 183.6
[M+K]+ 298.156758 173.4
[M+H-H2O]+ 242.190860 155.6
[M+HCOO]- 304.191801 183.5
[M+CH3COO]- 318.207451 210.8
[M+Na-2H]- 280.168266 171.0
[M]+ 259.19305142 165.9
[M]- 259.19414858 165.9
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