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 152.0
[M+Na]+ 255.09916 158.7
[M-H]- 231.10266 154.3
[M+NH4]+ 250.14376 169.4
[M+K]+ 271.07310 155.9
[M+H-H2O]+ 215.10720 146.7
[M+HCOO]- 277.10814 171.2
[M+CH3COO]- 291.12379 189.1
[M+Na-2H]- 253.08461 154.9
[M]+ 232.10939 152.6
[M]- 232.11049 152.6
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