CID 2796

Clofibrate

Structural Information

Molecular Formula
C12H15ClO3
SMILES
CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl
InChI
InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3
InChIKey
KNHUKKLJHYUCFP-UHFFFAOYSA-N
Compound name
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

4451
References

57020
Patents

242.07097 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.07825 151.1
[M+Na]+ 265.06019 159.5
[M-H]- 241.06369 155.0
[M+NH4]+ 260.10479 169.9
[M+K]+ 281.03413 156.8
[M+H-H2O]+ 225.06823 146.4
[M+HCOO]- 287.06917 168.6
[M+CH3COO]- 301.08482 191.0
[M+Na-2H]- 263.04564 156.3
[M]+ 242.07042 157.1
[M]- 242.07152 157.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe