CID 16773554

3,5-difluorobenzoyl isothiocyanate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.99034 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.997616 133.9
[M+Na]+ 221.979558 144.0
[M-H]- 197.983064 137.1
[M+NH4]+ 217.024163 154.3
[M+K]+ 237.953498 140.3
[M+H-H2O]+ 181.987600 126.2
[M+HCOO]- 243.988541 153.5
[M+CH3COO]- 258.004191 186.1
[M+Na-2H]- 219.965006 136.4
[M]+ 198.98979142 133.8
[M]- 198.99088858 133.8
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.