CID 22094

Chloropropylate

Structural Information

Molecular Formula
C17H16Cl2O3
SMILES
CC(C)OC(=O)C(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)O
InChI
InChI=1S/C17H16Cl2O3/c1-11(2)22-16(20)17(21,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-11,21H,1-2H3
InChIKey
AXGUBXVWZBFQGA-UHFFFAOYSA-N
Compound name
propan-2-yl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

3
References

4233
Patents

338.04764 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.05492 175.4
[M+Na]+ 361.03686 189.9
[M+NH4]+ 356.08146 183.1
[M+K]+ 377.01080 182.8
[M-H]- 337.04036 178.1
[M+Na-2H]- 359.02231 183.0
[M]+ 338.04709 179.0
[M]- 338.04819 179.0
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

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