CID 3013128

4-(4-bromophenyl)sulfanyl-3-(4-fluorophenyl)sulfanyl-chromen-2-one

Structural Information

Molecular Formula
C21H12BrFO2S2
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)O2)SC3=CC=C(C=C3)F)SC4=CC=C(C=C4)Br
InChI
InChI=1S/C21H12BrFO2S2/c22-13-5-9-15(10-6-13)26-19-17-3-1-2-4-18(17)25-21(24)20(19)27-16-11-7-14(23)8-12-16/h1-12H
InChIKey
NGILEPXUWLYJTI-UHFFFAOYSA-N
Compound name
4-(4-bromophenyl)sulfanyl-3-(4-fluorophenyl)sulfanylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

457.9446 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.95188 180.4
[M+Na]+ 480.93382 194.6
[M-H]- 456.93732 192.8
[M+NH4]+ 475.97842 194.2
[M+K]+ 496.90776 181.0
[M+H-H2O]+ 440.94186 178.9
[M+HCOO]- 502.94280 190.9
[M+CH3COO]- 516.95845 193.4
[M+Na-2H]- 478.91927 185.4
[M]+ 457.94405 202.9
[M]- 457.94515 202.9
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.