CID 2064037

4-(4-tert-butylphenyl)-4-oxobutanoic acid

Structural Information

Molecular Formula
C14H18O3
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)CCC(=O)O
InChI
InChI=1S/C14H18O3/c1-14(2,3)11-6-4-10(5-7-11)12(15)8-9-13(16)17/h4-7H,8-9H2,1-3H3,(H,16,17)
InChIKey
XJHBTHNAMOUNRQ-UHFFFAOYSA-N
Compound name
4-(4-tert-butylphenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

86
Patents

234.1256 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.132876 153.4
[M+Na]+ 257.114818 159.7
[M-H]- 233.118324 155.6
[M+NH4]+ 252.159423 170.7
[M+K]+ 273.088758 157.5
[M+H-H2O]+ 217.122860 148.0
[M+HCOO]- 279.123801 172.4
[M+CH3COO]- 293.139451 190.6
[M+Na-2H]- 255.100266 156.2
[M]+ 234.12505142 154.8
[M]- 234.12614858 154.8
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