CID 138396397

Dtxsid90896393

Structural Information

Molecular Formula
C10H4F7NOS
SMILES
C1=CC2=C(C=C1C(C(F)(F)F)(C(F)(F)F)F)SC(=O)N2
InChI
InChI=1S/C10H4F7NOS/c11-8(9(12,13)14,10(15,16)17)4-1-2-5-6(3-4)20-7(19)18-5/h1-3H,(H,18,19)
InChIKey
HXHVTGAPDFOURG-UHFFFAOYSA-N
Compound name
6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3H-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

318.99017 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.99745 158.2
[M+Na]+ 341.97939 170.8
[M-H]- 317.98289 152.6
[M+NH4]+ 337.02399 174.3
[M+K]+ 357.95333 164.6
[M+H-H2O]+ 301.98743 147.8
[M+HCOO]- 363.98837 164.9
[M+CH3COO]- 378.00402 198.5
[M+Na-2H]- 339.96484 161.4
[M]+ 318.98962 152.1
[M]- 318.99072 152.1
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