CID 16774621

3,4-difluorobenzoyl isothiocyanate

Structural Information

Molecular Formula
C8H3F2NOS
SMILES
C1=CC(=C(C=C1C(=O)N=C=S)F)F
InChI
InChI=1S/C8H3F2NOS/c9-6-2-1-5(3-7(6)10)8(12)11-4-13/h1-3H
InChIKey
SFFJDKZVHFOJSC-UHFFFAOYSA-N
Compound name
3,4-difluorobenzoyl isothiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.99034 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.99762 133.9
[M+Na]+ 221.97956 144.0
[M-H]- 197.98306 137.1
[M+NH4]+ 217.02416 154.3
[M+K]+ 237.95350 140.3
[M+H-H2O]+ 181.98760 126.2
[M+HCOO]- 243.98854 153.5
[M+CH3COO]- 258.00419 186.1
[M+Na-2H]- 219.96501 136.4
[M]+ 198.98979 133.8
[M]- 198.99089 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.