CID 11665557

3,3-dimethyl-2-phenylbutanoic acid

Structural Information

Molecular Formula
C12H16O2
SMILES
CC(C)(C)C(C1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C12H16O2/c1-12(2,3)10(11(13)14)9-7-5-4-6-8-9/h4-8,10H,1-3H3,(H,13,14)
InChIKey
DAOGRNTZCLFPNH-UHFFFAOYSA-N
Compound name
3,3-dimethyl-2-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

192.11504 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.122316 143.3
[M+Na]+ 215.104258 149.3
[M-H]- 191.107764 145.5
[M+NH4]+ 210.148863 162.1
[M+K]+ 231.078198 147.6
[M+H-H2O]+ 175.112300 138.2
[M+HCOO]- 237.113241 162.5
[M+CH3COO]- 251.128891 182.2
[M+Na-2H]- 213.089706 147.7
[M]+ 192.11449142 142.8
[M]- 192.11558858 142.8
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