CID 122212171

1h-isoindole-1,3(2h)-dione, 2-[(difluoromethyl)thio]-

Structural Information

Molecular Formula
C9H5F2NO2S
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)SC(F)F
InChI
InChI=1S/C9H5F2NO2S/c10-9(11)15-12-7(13)5-3-1-2-4-6(5)8(12)14/h1-4,9H
InChIKey
OQBMFKJNYUEAIV-UHFFFAOYSA-N
Compound name
2-(difluoromethylsulfanyl)isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

229.0009 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.00818 141.9
[M+Na]+ 251.99012 152.9
[M-H]- 227.99362 143.3
[M+NH4]+ 247.03472 162.4
[M+K]+ 267.96406 149.3
[M+H-H2O]+ 211.99816 134.9
[M+HCOO]- 273.99910 156.9
[M+CH3COO]- 288.01475 187.5
[M+Na-2H]- 249.97557 142.5
[M]+ 229.00035 142.9
[M]- 229.00145 142.9
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