CID 105425557

1-(3-tert-butylphenyl)cyclopropane-1-carboxylic acid

Structural Information

Molecular Formula
C14H18O2
SMILES
CC(C)(C)C1=CC=CC(=C1)C2(CC2)C(=O)O
InChI
InChI=1S/C14H18O2/c1-13(2,3)10-5-4-6-11(9-10)14(7-8-14)12(15)16/h4-6,9H,7-8H2,1-3H3,(H,15,16)
InChIKey
PLSYEYMCFLNRIG-UHFFFAOYSA-N
Compound name
1-(3-tert-butylphenyl)cyclopropane-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 147.4
[M+Na]+ 241.119898 156.3
[M-H]- 217.123404 154.1
[M+NH4]+ 236.164503 162.7
[M+K]+ 257.093838 153.9
[M+H-H2O]+ 201.127940 142.7
[M+HCOO]- 263.128881 167.3
[M+CH3COO]- 277.144531 189.7
[M+Na-2H]- 239.105346 153.3
[M]+ 218.13013142 150.4
[M]- 218.13122858 150.4
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.