CID 3013131

4-(2,4-difluorophenyl)sulfanyl-6-methoxy-chromen-2-one

Structural Information

Molecular Formula
C16H10F2O3S
SMILES
COC1=CC2=C(C=C1)OC(=O)C=C2SC3=C(C=C(C=C3)F)F
InChI
InChI=1S/C16H10F2O3S/c1-20-10-3-4-13-11(7-10)15(8-16(19)21-13)22-14-5-2-9(17)6-12(14)18/h2-8H,1H3
InChIKey
ZRJTTWBYHWXDIJ-UHFFFAOYSA-N
Compound name
4-(2,4-difluorophenyl)sulfanyl-6-methoxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.03186 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.03914 166.3
[M+Na]+ 343.02108 178.4
[M-H]- 319.02458 173.3
[M+NH4]+ 338.06568 181.5
[M+K]+ 358.99502 174.0
[M+H-H2O]+ 303.02912 157.0
[M+HCOO]- 365.03006 182.6
[M+CH3COO]- 379.04571 178.9
[M+Na-2H]- 341.00653 169.8
[M]+ 320.03131 171.1
[M]- 320.03241 171.1
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.