CID 13715284

2,4-difluorobenzoyl isothiocyanate

Structural Information

Molecular Formula
C8H3F2NOS
SMILES
C1=CC(=C(C=C1F)F)C(=O)N=C=S
InChI
InChI=1S/C8H3F2NOS/c9-5-1-2-6(7(10)3-5)8(12)11-4-13/h1-3H
InChIKey
JTFDJASHPGESKU-UHFFFAOYSA-N
Compound name
2,4-difluorobenzoyl isothiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

198.99034 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.99762 140.4
[M+Na]+ 221.97956 150.9
[M+NH4]+ 217.02416 147.4
[M+K]+ 237.95350 142.8
[M-H]- 197.98306 140.1
[M+Na-2H]- 219.96501 145.3
[M]+ 198.98979 141.9
[M]- 198.99089 141.9
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

patents stripe