CID 21180418

4-[2-(tert-butoxy)-2-oxoethoxy]benzoic acid

Structural Information

Molecular Formula
C13H16O5
SMILES
CC(C)(C)OC(=O)COC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C13H16O5/c1-13(2,3)18-11(14)8-17-10-6-4-9(5-7-10)12(15)16/h4-7H,8H2,1-3H3,(H,15,16)
InChIKey
YOHVWVYGCZAYHU-UHFFFAOYSA-N
Compound name
4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

252.09978 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.10706 154.9
[M+Na]+ 275.08900 161.4
[M-H]- 251.09250 157.2
[M+NH4]+ 270.13360 171.3
[M+K]+ 291.06294 160.8
[M+H-H2O]+ 235.09704 149.1
[M+HCOO]- 297.09798 174.6
[M+CH3COO]- 311.11363 191.2
[M+Na-2H]- 273.07445 158.4
[M]+ 252.09923 158.7
[M]- 252.10033 158.7
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

patents stripe