CID 118343

4-tert-butylphenylacetic acid

Structural Information

Molecular Formula
C12H16O2
SMILES
CC(C)(C)C1=CC=C(C=C1)CC(=O)O
InChI
InChI=1S/C12H16O2/c1-12(2,3)10-6-4-9(5-7-10)8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)
InChIKey
RUAYXHSDAMWEDR-UHFFFAOYSA-N
Compound name
2-(4-tert-butylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

407
Patents

192.11504 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.12232 142.7
[M+Na]+ 215.10426 150.0
[M-H]- 191.10776 145.3
[M+NH4]+ 210.14886 162.0
[M+K]+ 231.07820 147.9
[M+H-H2O]+ 175.11230 137.8
[M+HCOO]- 237.11324 163.0
[M+CH3COO]- 251.12889 182.5
[M+Na-2H]- 213.08971 147.8
[M]+ 192.11449 143.3
[M]- 192.11559 143.3
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