CID 3013130

2h-1-benzopyran-2-one, 4-[(2-chloro-4-fluorophenyl)thio]-3-[(3,5-dimethylphenyl)thio]-

Structural Information

Molecular Formula
C23H16ClFO2S2
SMILES
CC1=CC(=CC(=C1)SC2=C(C3=CC=CC=C3OC2=O)SC4=C(C=C(C=C4)F)Cl)C
InChI
InChI=1S/C23H16ClFO2S2/c1-13-9-14(2)11-16(10-13)28-22-21(29-20-8-7-15(25)12-18(20)24)17-5-3-4-6-19(17)27-23(22)26/h3-12H,1-2H3
InChIKey
MSJLFFXRLYCEST-UHFFFAOYSA-N
Compound name
4-(2-chloro-4-fluorophenyl)sulfanyl-3-(3,5-dimethylphenyl)sulfanylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

442.02643 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.03371 197.1
[M+Na]+ 465.01565 209.7
[M-H]- 441.01915 207.6
[M+NH4]+ 460.06025 208.6
[M+K]+ 480.98959 201.4
[M+H-H2O]+ 425.02369 188.6
[M+HCOO]- 487.02463 203.6
[M+CH3COO]- 501.04028 207.5
[M+Na-2H]- 463.00110 197.1
[M]+ 442.02588 205.1
[M]- 442.02698 205.1
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

patents stripe