CID 14337143

2-(4-tert-butylphenyl)-2-oxoacetic acid

Structural Information

Molecular Formula
C12H14O3
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)C(=O)O
InChI
InChI=1S/C12H14O3/c1-12(2,3)9-6-4-8(5-7-9)10(13)11(14)15/h4-7H,1-3H3,(H,14,15)
InChIKey
YOQYYFSVDYBQEW-UHFFFAOYSA-N
Compound name
2-(4-tert-butylphenyl)-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

206.0943 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.10158 143.9
[M+Na]+ 229.08352 151.1
[M-H]- 205.08702 146.5
[M+NH4]+ 224.12812 162.3
[M+K]+ 245.05746 149.4
[M+H-H2O]+ 189.09156 138.9
[M+HCOO]- 251.09250 163.6
[M+CH3COO]- 265.10815 184.6
[M+Na-2H]- 227.06897 147.8
[M]+ 206.09375 144.6
[M]- 206.09485 144.6
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