CID 8167137

2-[4-(2,2-dimethylpropyl)phenyl]acetic acid

Structural Information

Molecular Formula
C13H18O2
SMILES
CC(C)(C)CC1=CC=C(C=C1)CC(=O)O
InChI
InChI=1S/C13H18O2/c1-13(2,3)9-11-6-4-10(5-7-11)8-12(14)15/h4-7H,8-9H2,1-3H3,(H,14,15)
InChIKey
ALDFGGOEJPJWRE-UHFFFAOYSA-N
Compound name
2-[4-(2,2-dimethylpropyl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
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 147.5
[M+Na]+ 229.119898 154.3
[M-H]- 205.123404 149.8
[M+NH4]+ 224.164503 166.2
[M+K]+ 245.093838 151.9
[M+H-H2O]+ 189.127940 142.3
[M+HCOO]- 251.128881 167.4
[M+CH3COO]- 265.144531 185.6
[M+Na-2H]- 227.105346 151.9
[M]+ 206.13013142 148.4
[M]- 206.13122858 148.4
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

patents stripe