CID 105425454

2-methyl-2-[2-(propan-2-yl)phenyl]propanoic acid

Structural Information

Molecular Formula
C13H18O2
SMILES
CC(C)C1=CC=CC=C1C(C)(C)C(=O)O
InChI
InChI=1S/C13H18O2/c1-9(2)10-7-5-6-8-11(10)13(3,4)12(14)15/h5-9H,1-4H3,(H,14,15)
InChIKey
ZFDJCKVKNYJTCK-UHFFFAOYSA-N
Compound name
2-methyl-2-(2-propan-2-ylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.13068 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.137956 146.6
[M+Na]+ 229.119898 153.1
[M-H]- 205.123404 149.0
[M+NH4]+ 224.164503 165.2
[M+K]+ 245.093838 151.2
[M+H-H2O]+ 189.127940 141.6
[M+HCOO]- 251.128881 165.5
[M+CH3COO]- 265.144531 187.1
[M+Na-2H]- 227.105346 149.9
[M]+ 206.13013142 147.0
[M]- 206.13122858 147.0
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.