CID 3038931

Brn 1976748

Structural Information

Molecular Formula
C13H16O4
SMILES
CC1=C(C=CC(=C1)OC(C)(C)C(=O)O)C(=O)C
InChI
InChI=1S/C13H16O4/c1-8-7-10(5-6-11(8)9(2)14)17-13(3,4)12(15)16/h5-7H,1-4H3,(H,15,16)
InChIKey
ZIYCTNUEZKJFGI-UHFFFAOYSA-N
Compound name
2-(4-acetyl-3-methylphenoxy)-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

236.10486 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.112136 150.3
[M+Na]+ 259.094078 157.8
[M-H]- 235.097584 153.0
[M+NH4]+ 254.138683 167.7
[M+K]+ 275.068018 156.6
[M+H-H2O]+ 219.102120 145.1
[M+HCOO]- 281.103061 169.8
[M+CH3COO]- 295.118711 191.6
[M+Na-2H]- 257.079526 153.2
[M]+ 236.10431142 153.3
[M]- 236.10540858 153.3
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