CID 83701026

2-(2,2-dimethyl-1-phenylcyclopropyl)acetic acid

Structural Information

Molecular Formula
C13H16O2
SMILES
CC1(CC1(CC(=O)O)C2=CC=CC=C2)C
InChI
InChI=1S/C13H16O2/c1-12(2)9-13(12,8-11(14)15)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,14,15)
InChIKey
SEQQWAUDIPDGAC-UHFFFAOYSA-N
Compound name
2-(2,2-dimethyl-1-phenylcyclopropyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.11504 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.12232 144.2
[M+Na]+ 227.10426 153.9
[M-H]- 203.10776 151.2
[M+NH4]+ 222.14886 161.8
[M+K]+ 243.07820 152.1
[M+H-H2O]+ 187.11230 140.0
[M+HCOO]- 249.11324 165.5
[M+CH3COO]- 263.12889 186.9
[M+Na-2H]- 225.08971 150.8
[M]+ 204.11449 147.9
[M]- 204.11559 147.9
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.