CID 2735654

3-4-tert-butylbenzoylacrylic acid

Structural Information

Molecular Formula
C14H16O3
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)C=CC(=O)O
InChI
InChI=1S/C14H16O3/c1-14(2,3)11-6-4-10(5-7-11)12(15)8-9-13(16)17/h4-9H,1-3H3,(H,16,17)
InChIKey
APBQKTQKFFYBES-UHFFFAOYSA-N
Compound name
4-(4-tert-butylphenyl)-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

232.10994 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.11722 153.6
[M+Na]+ 255.09916 164.2
[M+NH4]+ 250.14376 159.7
[M+K]+ 271.07310 159.7
[M-H]- 231.10266 153.1
[M+Na-2H]- 253.08461 157.8
[M]+ 232.10939 154.8
[M]- 232.11049 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

No literature data available for this compound.

Patent stripe

patents stripe