CID 54682651

Coumachlor

Structural Information

Molecular Formula
C19H15ClO4
SMILES
CC(=O)CC(C1=CC=C(C=C1)Cl)C2=C(C3=CC=CC=C3OC2=O)O
InChI
InChI=1S/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10H2,1H3
InChIKey
DEKWZWCFHUABHE-UHFFFAOYSA-N
Compound name
3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

20
References

3141
Patents

342.0659 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.07318 175.3
[M+Na]+ 365.05512 191.9
[M+NH4]+ 360.09972 183.2
[M+K]+ 381.02906 184.4
[M-H]- 341.05862 180.8
[M+Na-2H]- 363.04057 182.6
[M]+ 342.06535 179.7
[M]- 342.06645 179.7
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