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
5
Annotation Hits

0
References

58
Patents

220.14633 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.153606 151.6
[M+Na]+ 243.135548 157.7
[M-H]- 219.139054 153.8
[M+NH4]+ 238.180153 169.6
[M+K]+ 259.109488 155.6
[M+H-H2O]+ 203.143590 146.4
[M+HCOO]- 265.144531 170.2
[M+CH3COO]- 279.160181 189.5
[M+Na-2H]- 241.120996 154.3
[M]+ 220.14578142 152.2
[M]- 220.14687858 152.2
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