CID 70992127

2,2,3-trimethyl-3-phenylbutanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

206.13068 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.13796 146.8
[M+Na]+ 229.11990 153.0
[M-H]- 205.12340 149.0
[M+NH4]+ 224.16450 165.2
[M+K]+ 245.09384 151.1
[M+H-H2O]+ 189.12794 142.0
[M+HCOO]- 251.12888 165.1
[M+CH3COO]- 265.14453 185.5
[M+Na-2H]- 227.10535 152.8
[M]+ 206.13013 146.9
[M]- 206.13123 146.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe