CID 46931953

1247819-59-5

Structural Information

Molecular Formula
C12H7F2NO3S2
SMILES
CC(=O)C1=CC(=C(S1)SC2=C(C=C(C=C2)F)F)[N+](=O)[O-]
InChI
InChI=1S/C12H7F2NO3S2/c1-6(16)11-5-9(15(17)18)12(20-11)19-10-3-2-7(13)4-8(10)14/h2-5H,1H3
InChIKey
RMAMGGNACJHXHO-UHFFFAOYSA-N
Compound name
1-[5-(2,4-difluorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

25
References

50
Patents

314.98355 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.99083 159.9
[M+Na]+ 337.97277 170.2
[M+NH4]+ 333.01737 166.7
[M+K]+ 353.94671 165.5
[M-H]- 313.97627 161.5
[M+Na-2H]- 335.95822 164.1
[M]+ 314.98300 162.4
[M]- 314.98410 162.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe