CID 5200413

1-isothiocyanato-3-(trifluoromethoxy)benzene

Structural Information

Molecular Formula
C8H4F3NOS
SMILES
C1=CC(=CC(=C1)OC(F)(F)F)N=C=S
InChI
InChI=1S/C8H4F3NOS/c9-8(10,11)13-7-3-1-2-6(4-7)12-5-14/h1-4H
InChIKey
HMLWHJZZNJAFOM-UHFFFAOYSA-N
Compound name
1-isothiocyanato-3-(trifluoromethoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

218.99657 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.003846 138.6
[M+Na]+ 241.985788 148.2
[M-H]- 217.989294 140.2
[M+NH4]+ 237.030393 158.0
[M+K]+ 257.959728 144.6
[M+H-H2O]+ 201.993830 130.0
[M+HCOO]- 263.994771 156.5
[M+CH3COO]- 278.010421 188.2
[M+Na-2H]- 239.971236 143.0
[M]+ 218.99602142 137.7
[M]- 218.99711858 137.7
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