CID 155820861

3-(1-methylcyclopropyl)-2-phenylpropanoic acid

Structural Information

Molecular Formula
C13H16O2
SMILES
CC1(CC1)CC(C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C13H16O2/c1-13(7-8-13)9-11(12(14)15)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,15)
InChIKey
VOUDNCZJNZHZOX-UHFFFAOYSA-N
Compound name
3-(1-methylcyclopropyl)-2-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.11504 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.12232 144.3
[M+Na]+ 227.10426 152.0
[M-H]- 203.10776 150.5
[M+NH4]+ 222.14886 159.5
[M+K]+ 243.07820 149.8
[M+H-H2O]+ 187.11230 138.8
[M+HCOO]- 249.11324 165.1
[M+CH3COO]- 263.12889 186.9
[M+Na-2H]- 225.08971 149.3
[M]+ 204.11449 146.4
[M]- 204.11559 146.4
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

No patent data available for this compound.