CID 215217

Brn 2745019

Structural Information

Molecular Formula
C16H22O4
SMILES
CC(C)(C)CC(C)(C)C(=O)OC1=CC=CC=C1C(=O)O
InChI
InChI=1S/C16H22O4/c1-15(2,3)10-16(4,5)14(19)20-12-9-7-6-8-11(12)13(17)18/h6-9H,10H2,1-5H3,(H,17,18)
InChIKey
JKSRIBQOANQUOA-UHFFFAOYSA-N
Compound name
2-(2,2,4,4-tetramethylpentanoyloxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.1518 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.159076 164.0
[M+Na]+ 301.141018 169.9
[M-H]- 277.144524 166.2
[M+NH4]+ 296.185623 179.7
[M+K]+ 317.114958 168.5
[M+H-H2O]+ 261.149060 158.8
[M+HCOO]- 323.150001 181.0
[M+CH3COO]- 337.165651 198.5
[M+Na-2H]- 299.126466 167.1
[M]+ 278.15125142 167.1
[M]- 278.15234858 167.1
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

No patent data available for this compound.