CID 3032610

13451-80-4

Structural Information

Molecular Formula
C8H4F3NOS
SMILES
C1=CC2=C(C=C1C(F)(F)F)NC(=S)O2
InChI
InChI=1S/C8H4F3NOS/c9-8(10,11)4-1-2-6-5(3-4)12-7(14)13-6/h1-3H,(H,12,14)
InChIKey
MBQRNNRGEFJOFN-UHFFFAOYSA-N
Compound name
5-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

85
Patents

218.99657 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.003846 136.3
[M+Na]+ 241.985788 149.6
[M-H]- 217.989294 136.6
[M+NH4]+ 237.030393 155.8
[M+K]+ 257.959728 145.4
[M+H-H2O]+ 201.993830 129.4
[M+HCOO]- 263.994771 150.5
[M+CH3COO]- 278.010421 180.7
[M+Na-2H]- 239.971236 141.4
[M]+ 218.99602142 136.3
[M]- 218.99711858 136.3
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