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]+ 205.122316 144.3
[M+Na]+ 227.104258 152.0
[M-H]- 203.107764 150.5
[M+NH4]+ 222.148863 159.5
[M+K]+ 243.078198 149.8
[M+H-H2O]+ 187.112300 138.8
[M+HCOO]- 249.113241 165.1
[M+CH3COO]- 263.128891 186.9
[M+Na-2H]- 225.089706 149.3
[M]+ 204.11449142 146.4
[M]- 204.11558858 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.