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

422
Patents

204.11504 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.12232 146.7
[M+Na]+ 227.10426 152.7
[M-H]- 203.10776 148.8
[M+NH4]+ 222.14886 165.1
[M+K]+ 243.07820 150.2
[M+H-H2O]+ 187.11230 141.5
[M+HCOO]- 249.11324 165.8
[M+CH3COO]- 263.12889 183.7
[M+Na-2H]- 225.08971 150.6
[M]+ 204.11449 145.8
[M]- 204.11559 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