CID 14656747

3-(4-tert-butylphenyl)-2-oxopropanoic acid

Structural Information

Molecular Formula
C13H16O3
SMILES
CC(C)(C)C1=CC=C(C=C1)CC(=O)C(=O)O
InChI
InChI=1S/C13H16O3/c1-13(2,3)10-6-4-9(5-7-10)8-11(14)12(15)16/h4-7H,8H2,1-3H3,(H,15,16)
InChIKey
HXQKWGQEVYRRIT-UHFFFAOYSA-N
Compound name
3-(4-tert-butylphenyl)-2-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

220.10994 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.11722 148.6
[M+Na]+ 243.09916 155.4
[M-H]- 219.10266 151.0
[M+NH4]+ 238.14376 166.5
[M+K]+ 259.07310 153.5
[M+H-H2O]+ 203.10720 143.4
[M+HCOO]- 265.10814 168.0
[M+CH3COO]- 279.12379 187.6
[M+Na-2H]- 241.08461 152.0
[M]+ 220.10939 149.7
[M]- 220.11049 149.7
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