CID 66713706

4,4-dimethyl-2-phenylpent-2-enoic acid

Structural Information

Molecular Formula
C13H16O2
SMILES
CC(C)(C)C=C(C1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C13H16O2/c1-13(2,3)9-11(12(14)15)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,14,15)
InChIKey
UBLVOIAHOJGSIY-UHFFFAOYSA-N
Compound name
4,4-dimethyl-2-phenylpent-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

480
Patents

204.11504 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.122316 146.7
[M+Na]+ 227.104258 152.7
[M-H]- 203.107764 148.8
[M+NH4]+ 222.148863 165.1
[M+K]+ 243.078198 150.2
[M+H-H2O]+ 187.112300 141.5
[M+HCOO]- 249.113241 165.8
[M+CH3COO]- 263.128891 183.7
[M+Na-2H]- 225.089706 150.6
[M]+ 204.11449142 145.8
[M]- 204.11558858 145.8
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