CID 294290

102071-71-6

Structural Information

Molecular Formula
C11H7F6NOS
SMILES
C1=CC=C2C(=C1)N=C(S2)CC(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C11H7F6NOS/c12-10(13,14)9(19,11(15,16)17)5-8-18-6-3-1-2-4-7(6)20-8/h1-4,19H,5H2
InChIKey
OZHOQLJJRWQDQC-UHFFFAOYSA-N
Compound name
2-(1,3-benzothiazol-2-ylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.01526 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.02254 160.8
[M+Na]+ 338.00448 171.9
[M-H]- 314.00798 155.9
[M+NH4]+ 333.04908 176.9
[M+K]+ 353.97842 166.5
[M+H-H2O]+ 298.01252 150.9
[M+HCOO]- 360.01346 168.1
[M+CH3COO]- 374.02911 198.2
[M+Na-2H]- 335.98993 164.7
[M]+ 315.01471 156.6
[M]- 315.01581 156.6
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

No patent data available for this compound.