CID 2723694

43076-61-5

Structural Information

Molecular Formula
C14H19ClO
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)CCCCl
InChI
InChI=1S/C14H19ClO/c1-14(2,3)12-8-6-11(7-9-12)13(16)5-4-10-15/h6-9H,4-5,10H2,1-3H3
InChIKey
RLKSQLJFGCDUOX-UHFFFAOYSA-N
Compound name
1-(4-tert-butylphenyl)-4-chlorobutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

162
Patents

238.11244 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.11972 155.5
[M+Na]+ 261.10166 168.6
[M+NH4]+ 256.14626 164.0
[M+K]+ 277.07560 161.1
[M-H]- 237.10516 157.3
[M+Na-2H]- 259.08711 161.9
[M]+ 238.11189 158.3
[M]- 238.11299 158.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe