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

literature stripe

Patent stripe

patents stripe