CID 52915817

2-(4-tert-butyl-2,6-dimethylphenyl)acetic acid

Structural Information

Molecular Formula
C14H20O2
SMILES
CC1=CC(=CC(=C1CC(=O)O)C)C(C)(C)C
InChI
InChI=1S/C14H20O2/c1-9-6-11(14(3,4)5)7-10(2)12(9)8-13(15)16/h6-7H,8H2,1-5H3,(H,15,16)
InChIKey
FEGJTNSSKIPCOF-UHFFFAOYSA-N
Compound name
2-(4-tert-butyl-2,6-dimethylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

220.14633 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.15361 149.9
[M+Na]+ 243.13555 158.1
[M-H]- 219.13905 152.8
[M+NH4]+ 238.18015 168.7
[M+K]+ 259.10949 155.7
[M+H-H2O]+ 203.14359 145.1
[M+HCOO]- 265.14453 169.4
[M+CH3COO]- 279.16018 191.0
[M+Na-2H]- 241.12100 152.6
[M]+ 220.14578 152.0
[M]- 220.14688 152.0
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