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
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 153.3
[M+Na]+ 260.08126 162.7
[M-H]- 236.08476 156.2
[M+NH4]+ 255.12586 170.2
[M+K]+ 276.05520 157.9
[M+H-H2O]+ 220.08930 141.6
[M+HCOO]- 282.09024 167.5
[M+CH3COO]- 296.10589 204.2
[M+Na-2H]- 258.06671 155.7
[M]+ 237.09149 151.8
[M]- 237.09259 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.