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

3
Patents

259.1936 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.20088 167.5
[M+Na]+ 282.18282 176.4
[M-H]- 258.18632 171.0
[M+NH4]+ 277.22742 183.6
[M+K]+ 298.15676 173.4
[M+H-H2O]+ 242.19086 155.6
[M+HCOO]- 304.19180 183.5
[M+CH3COO]- 318.20745 210.8
[M+Na-2H]- 280.16827 171.0
[M]+ 259.19305 165.9
[M]- 259.19415 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