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 152.0
[M+Na]+ 259.09408 158.7
[M-H]- 235.09758 154.4
[M+NH4]+ 254.13868 169.2
[M+K]+ 275.06802 157.4
[M+H-H2O]+ 219.10212 146.5
[M+HCOO]- 281.10306 171.5
[M+CH3COO]- 295.11871 189.0
[M+Na-2H]- 257.07953 155.4
[M]+ 236.10431 154.4
[M]- 236.10541 154.4
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