CID 140779

2,3,5,6-tetrafluorophenyl isothiocyanate

Structural Information

Molecular Formula
C7HF4NS
SMILES
C1=C(C(=C(C(=C1F)F)N=C=S)F)F
InChI
InChI=1S/C7HF4NS/c8-3-1-4(9)6(11)7(5(3)10)12-2-13/h1H
InChIKey
QUNNLKBODYSOQL-UHFFFAOYSA-N
Compound name
1,2,4,5-tetrafluoro-3-isothiocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

206.97658 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.98386 129.9
[M+Na]+ 229.96580 142.2
[M-H]- 205.96930 131.0
[M+NH4]+ 225.01040 150.5
[M+K]+ 245.93974 137.6
[M+H-H2O]+ 189.97384 120.9
[M+HCOO]- 251.97478 148.1
[M+CH3COO]- 265.99043 189.8
[M+Na-2H]- 227.95125 131.6
[M]+ 206.97603 127.7
[M]- 206.97713 127.7
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