CID 3045693

Brn 2009783

Structural Information

Molecular Formula
C19H19ClO4
SMILES
CC1=CC(=CC(=C1OC(C)(C)C(=O)O)C)C(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C19H19ClO4/c1-11-9-14(16(21)13-5-7-15(20)8-6-13)10-12(2)17(11)24-19(3,4)18(22)23/h5-10H,1-4H3,(H,22,23)
InChIKey
YLHFZWBAXVLXKB-UHFFFAOYSA-N
Compound name
2-[4-(4-chlorobenzoyl)-2,6-dimethylphenoxy]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.0972 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.10448 176.2
[M+Na]+ 369.08642 184.8
[M-H]- 345.08992 182.3
[M+NH4]+ 364.13102 190.0
[M+K]+ 385.06036 180.2
[M+H-H2O]+ 329.09446 170.2
[M+HCOO]- 391.09540 190.6
[M+CH3COO]- 405.11105 211.6
[M+Na-2H]- 367.07187 176.8
[M]+ 346.09665 181.9
[M]- 346.09775 181.9
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.