CID 480281

7-(trifluoromethyl)-1,2-benzothiazol-3-one

Structural Information

Molecular Formula
C8H4F3NOS
SMILES
C1=CC2=C(C(=C1)C(F)(F)F)SNC2=O
InChI
InChI=1S/C8H4F3NOS/c9-8(10,11)5-3-1-2-4-6(5)14-12-7(4)13/h1-3H,(H,12,13)
InChIKey
HQHCXQCVZRWEDI-UHFFFAOYSA-N
Compound name
7-(trifluoromethyl)-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

218.99657 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.00385 136.9
[M+Na]+ 241.98579 149.9
[M-H]- 217.98929 136.5
[M+NH4]+ 237.03039 157.5
[M+K]+ 257.95973 144.7
[M+H-H2O]+ 201.99383 129.7
[M+HCOO]- 263.99477 151.8
[M+CH3COO]- 278.01042 180.7
[M+Na-2H]- 239.97124 141.3
[M]+ 218.99602 136.4
[M]- 218.99712 136.4
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