CID 71722758

5-methyl-2-phenylhex-4-enoic acid

Structural Information

Molecular Formula
C13H16O2
SMILES
CC(=CCC(C1=CC=CC=C1)C(=O)O)C
InChI
InChI=1S/C13H16O2/c1-10(2)8-9-12(13(14)15)11-6-4-3-5-7-11/h3-8,12H,9H2,1-2H3,(H,14,15)
InChIKey
YLNBMULYXHXMRC-UHFFFAOYSA-N
Compound name
5-methyl-2-phenylhex-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.11504 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.122316 147.7
[M+Na]+ 227.104258 152.8
[M-H]- 203.107764 149.4
[M+NH4]+ 222.148863 165.7
[M+K]+ 243.078198 150.3
[M+H-H2O]+ 187.112300 141.8
[M+HCOO]- 249.113241 167.3
[M+CH3COO]- 263.128891 185.0
[M+Na-2H]- 225.089706 149.5
[M]+ 204.11449142 146.6
[M]- 204.11558858 146.6
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