CID 66710267

1888942-90-2

Structural Information

Molecular Formula
C13H18O2
SMILES
CC1=CC=C(C=C1)C(C(=O)O)C(C)(C)C
InChI
InChI=1S/C13H18O2/c1-9-5-7-10(8-6-9)11(12(14)15)13(2,3)4/h5-8,11H,1-4H3,(H,14,15)
InChIKey
LHFYPVWJMNBRGX-UHFFFAOYSA-N
Compound name
3,3-dimethyl-2-(4-methylphenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

206.13068 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.137956 146.8
[M+Na]+ 229.119898 153.4
[M-H]- 205.123404 149.3
[M+NH4]+ 224.164503 165.5
[M+K]+ 245.093838 151.5
[M+H-H2O]+ 189.127940 141.8
[M+HCOO]- 251.128881 165.7
[M+CH3COO]- 265.144531 186.4
[M+Na-2H]- 227.105346 150.1
[M]+ 206.13013142 147.1
[M]- 206.13122858 147.1
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

patents stripe