CID 854693

7-[(2-chloro-6-fluorobenzyl)oxy]-3,4-dimethyl-2h-chromen-2-one

Structural Information

Molecular Formula
C18H14ClFO3
SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2)OCC3=C(C=CC=C3Cl)F)C
InChI
InChI=1S/C18H14ClFO3/c1-10-11(2)18(21)23-17-8-12(6-7-13(10)17)22-9-14-15(19)4-3-5-16(14)20/h3-8H,9H2,1-2H3
InChIKey
UNIYVBHWKBBWEQ-UHFFFAOYSA-N
Compound name
7-[(2-chloro-6-fluorophenyl)methoxy]-3,4-dimethylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.06155 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.06883 172.8
[M+Na]+ 355.05077 185.7
[M-H]- 331.05427 181.0
[M+NH4]+ 350.09537 188.2
[M+K]+ 371.02471 180.6
[M+H-H2O]+ 315.05881 164.7
[M+HCOO]- 377.05975 189.7
[M+CH3COO]- 391.07540 210.6
[M+Na-2H]- 353.03622 177.0
[M]+ 332.06100 179.9
[M]- 332.06210 179.9
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.