CID 97941

6940-91-6

Structural Information

Molecular Formula
C13H16ClNO
SMILES
CC(C)OC(CCC#N)C1=CC=C(C=C1)Cl
InChI
InChI=1S/C13H16ClNO/c1-10(2)16-13(4-3-9-15)11-5-7-12(14)8-6-11/h5-8,10,13H,3-4H2,1-2H3
InChIKey
YBAIQXPHJJTGMX-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-4-propan-2-yloxybutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.09204 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.09932 150.5
[M+Na]+ 260.08126 162.8
[M+NH4]+ 255.12586 155.7
[M+K]+ 276.05520 152.9
[M-H]- 236.08476 145.5
[M+Na-2H]- 258.06671 154.3
[M]+ 237.09149 150.3
[M]- 237.09259 150.3
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.