CID 54688890

3-[3-(3-chlorophenoxy)propyl]-4-hydroxy-2h-1-benzopyran-2-one

Structural Information

Molecular Formula
C18H15ClO4
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)O2)CCCOC3=CC(=CC=C3)Cl)O
InChI
InChI=1S/C18H15ClO4/c19-12-5-3-6-13(11-12)22-10-4-8-15-17(20)14-7-1-2-9-16(14)23-18(15)21/h1-3,5-7,9,11,20H,4,8,10H2
InChIKey
CPKNYKBLZUNQBK-UHFFFAOYSA-N
Compound name
3-[3-(3-chlorophenoxy)propyl]-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

330.0659 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.07318 172.7
[M+Na]+ 353.05512 183.1
[M-H]- 329.05862 180.2
[M+NH4]+ 348.09972 186.8
[M+K]+ 369.02906 178.2
[M+H-H2O]+ 313.06316 165.3
[M+HCOO]- 375.06410 189.4
[M+CH3COO]- 389.07975 205.3
[M+Na-2H]- 351.04057 178.7
[M]+ 330.06535 179.6
[M]- 330.06645 179.6
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.