CID 208660

32780-43-1

Structural Information

Molecular Formula
C14H17ClO3
SMILES
CC(C)(C)C1=C(C=C(C=C1)C(=O)CCC(=O)O)Cl
InChI
InChI=1S/C14H17ClO3/c1-14(2,3)10-5-4-9(8-11(10)15)12(16)6-7-13(17)18/h4-5,8H,6-7H2,1-3H3,(H,17,18)
InChIKey
AJUPQWGDFGOSQH-UHFFFAOYSA-N
Compound name
4-(4-tert-butyl-3-chlorophenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

268.0866 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.09388 159.8
[M+Na]+ 291.07582 171.5
[M+NH4]+ 286.12042 166.4
[M+K]+ 307.04976 166.4
[M-H]- 267.07932 159.6
[M+Na-2H]- 289.06127 164.0
[M]+ 268.08605 161.6
[M]- 268.08715 161.6
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

patents stripe