CID 97941

Dtxsid501241995

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
2
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]+ 238.099316 153.3
[M+Na]+ 260.081258 162.7
[M-H]- 236.084764 156.2
[M+NH4]+ 255.125863 170.2
[M+K]+ 276.055198 157.9
[M+H-H2O]+ 220.089300 141.6
[M+HCOO]- 282.090241 167.5
[M+CH3COO]- 296.105891 204.2
[M+Na-2H]- 258.066706 155.7
[M]+ 237.09149142 151.8
[M]- 237.09258858 151.8
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.