CID 11204982

819050-88-9

Structural Information

Molecular Formula
C16H22O4
SMILES
CC(C)(CC1=CC(=CC=C1)CC(C)(C)C(=O)O)C(=O)O
InChI
InChI=1S/C16H22O4/c1-15(2,13(17)18)9-11-6-5-7-12(8-11)10-16(3,4)14(19)20/h5-8H,9-10H2,1-4H3,(H,17,18)(H,19,20)
InChIKey
BZWQVGTVYGEXTE-UHFFFAOYSA-N
Compound name
3-[3-(2-carboxy-2-methylpropyl)phenyl]-2,2-dimethylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

130
Patents

278.1518 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.159076 164.4
[M+Na]+ 301.141018 169.5
[M-H]- 277.144524 165.0
[M+NH4]+ 296.185623 179.0
[M+K]+ 317.114958 167.3
[M+H-H2O]+ 261.149060 159.3
[M+HCOO]- 323.150001 179.7
[M+CH3COO]- 337.165651 197.4
[M+Na-2H]- 299.126466 166.9
[M]+ 278.15125142 165.6
[M]- 278.15234858 165.6
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