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]+ 279.15908 164.0
[M+Na]+ 301.14102 169.9
[M-H]- 277.14452 166.2
[M+NH4]+ 296.18562 179.7
[M+K]+ 317.11496 168.5
[M+H-H2O]+ 261.14906 158.8
[M+HCOO]- 323.15000 181.0
[M+CH3COO]- 337.16565 198.5
[M+Na-2H]- 299.12647 167.1
[M]+ 278.15125 167.1
[M]- 278.15235 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.