CID 97973

70289-00-8

Structural Information

Molecular Formula
C13H17NO
SMILES
CC(C)OC(CCC#N)C1=CC=CC=C1
InChI
InChI=1S/C13H17NO/c1-11(2)15-13(9-6-10-14)12-7-4-3-5-8-12/h3-5,7-8,11,13H,6,9H2,1-2H3
InChIKey
KBAUUAZQHABMLG-UHFFFAOYSA-N
Compound name
4-phenyl-4-propan-2-yloxybutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.13101 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.13829 148.3
[M+Na]+ 226.12023 159.6
[M+NH4]+ 221.16483 153.2
[M+K]+ 242.09417 150.0
[M-H]- 202.12373 143.1
[M+Na-2H]- 224.10568 152.0
[M]+ 203.13046 147.6
[M]- 203.13156 147.6
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

No patent data available for this compound.