CID 16769673

1-[4-(propan-2-yl)phenyl]cyclobutane-1-carboxylic acid

Structural Information

Molecular Formula
C14H18O2
SMILES
CC(C)C1=CC=C(C=C1)C2(CCC2)C(=O)O
InChI
InChI=1S/C14H18O2/c1-10(2)11-4-6-12(7-5-11)14(13(15)16)8-3-9-14/h4-7,10H,3,8-9H2,1-2H3,(H,15,16)
InChIKey
JAHNYTPOYIGJRH-UHFFFAOYSA-N
Compound name
1-(4-propan-2-ylphenyl)cyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.13068 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.137956 151.9
[M+Na]+ 241.119898 156.6
[M-H]- 217.123404 157.0
[M+NH4]+ 236.164503 164.9
[M+K]+ 257.093838 157.3
[M+H-H2O]+ 201.127940 141.4
[M+HCOO]- 263.128881 170.1
[M+CH3COO]- 277.144531 190.7
[M+Na-2H]- 239.105346 154.3
[M]+ 218.13013142 159.0
[M]- 218.13122858 159.0
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.