CID 316735

3,3-dimethyl-4-phenylbutanoic acid

Structural Information

Molecular Formula
C12H16O2
SMILES
CC(C)(CC1=CC=CC=C1)CC(=O)O
InChI
InChI=1S/C12H16O2/c1-12(2,9-11(13)14)8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,13,14)
InChIKey
GNOFKHUWYJOONC-UHFFFAOYSA-N
Compound name
3,3-dimethyl-4-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

446
Patents

192.11504 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.122316 143.5
[M+Na]+ 215.104258 149.7
[M-H]- 191.107764 145.6
[M+NH4]+ 210.148863 162.4
[M+K]+ 231.078198 147.5
[M+H-H2O]+ 175.112300 138.2
[M+HCOO]- 237.113241 163.7
[M+CH3COO]- 251.128891 182.0
[M+Na-2H]- 213.089706 149.2
[M]+ 192.11449142 143.8
[M]- 192.11558858 143.8
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