CID 156356

75625-99-9

Structural Information

Molecular Formula
C13H16O2
SMILES
CC(C1=CC=C(C=C1)C=C(C)C)C(=O)O
InChI
InChI=1S/C13H16O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-8,10H,1-3H3,(H,14,15)
InChIKey
WYUJTWQSJJRVIG-UHFFFAOYSA-N
Compound name
2-[4-(2-methylprop-1-enyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

20
Patents

204.11504 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.12232 146.5
[M+Na]+ 227.10426 152.6
[M-H]- 203.10776 148.6
[M+NH4]+ 222.14886 164.9
[M+K]+ 243.07820 150.1
[M+H-H2O]+ 187.11230 140.9
[M+HCOO]- 249.11324 166.1
[M+CH3COO]- 263.12889 186.1
[M+Na-2H]- 225.08971 147.7
[M]+ 204.11449 145.9
[M]- 204.11559 145.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe