CID 106694

3-(4-tert-butylphenyl)-2-methylpropanoic acid

Structural Information

Molecular Formula
C14H20O2
SMILES
CC(CC1=CC=C(C=C1)C(C)(C)C)C(=O)O
InChI
InChI=1S/C14H20O2/c1-10(13(15)16)9-11-5-7-12(8-6-11)14(2,3)4/h5-8,10H,9H2,1-4H3,(H,15,16)
InChIKey
DWZYELZGJMFEMJ-UHFFFAOYSA-N
Compound name
3-(4-tert-butylphenyl)-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

64
Patents

220.14633 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.15361 152.5
[M+Na]+ 243.13555 163.4
[M+NH4]+ 238.18015 159.7
[M+K]+ 259.10949 158.5
[M-H]- 219.13905 153.0
[M+Na-2H]- 241.12100 157.4
[M]+ 220.14578 154.1
[M]- 220.14688 154.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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