CID 342450

Mls003171399

Structural Information

Molecular Formula
C17H12ClFO3
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)OCC3=C(C=CC=C3Cl)F
InChI
InChI=1S/C17H12ClFO3/c1-10-7-17(20)22-16-8-11(5-6-12(10)16)21-9-13-14(18)3-2-4-15(13)19/h2-8H,9H2,1H3
InChIKey
SBUANIAUGARJCP-UHFFFAOYSA-N
Compound name
7-[(2-chloro-6-fluorophenyl)methoxy]-4-methylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.0459 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.05318 168.0
[M+Na]+ 341.03512 180.5
[M-H]- 317.03862 176.0
[M+NH4]+ 336.07972 183.7
[M+K]+ 357.00906 175.5
[M+H-H2O]+ 301.04316 160.0
[M+HCOO]- 363.04410 185.3
[M+CH3COO]- 377.05975 181.1
[M+Na-2H]- 339.02057 173.6
[M]+ 318.04535 174.4
[M]- 318.04645 174.4
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.