CID 58357306

2728122-49-2

Structural Information

Molecular Formula
C13H16O4
SMILES
CC(C)(C)OC(=O)CC1=CC(=CC=C1)C(=O)O
InChI
InChI=1S/C13H16O4/c1-13(2,3)17-11(14)8-9-5-4-6-10(7-9)12(15)16/h4-7H,8H2,1-3H3,(H,15,16)
InChIKey
BREHFAOLUNFIFM-UHFFFAOYSA-N
Compound name
3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

236.10486 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.11214 152.8
[M+Na]+ 259.09408 163.0
[M+NH4]+ 254.13868 158.7
[M+K]+ 275.06802 159.4
[M-H]- 235.09758 152.0
[M+Na-2H]- 257.07953 156.9
[M]+ 236.10431 153.8
[M]- 236.10541 153.8
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