CID 379601

Nsc664302

Structural Information

Molecular Formula
C10H5F6NOS
SMILES
C1=CC=C2C(=C1)N=C(S2)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C10H5F6NOS/c11-9(12,13)8(18,10(14,15)16)7-17-5-3-1-2-4-6(5)19-7/h1-4,18H
InChIKey
XYYXVJZPTZAGFE-UHFFFAOYSA-N
Compound name
2-(1,3-benzothiazol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.9996 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.00688 156.1
[M+Na]+ 323.98882 167.7
[M-H]- 299.99232 151.5
[M+NH4]+ 319.03342 172.9
[M+K]+ 339.96276 162.5
[M+H-H2O]+ 283.99686 146.4
[M+HCOO]- 345.99780 163.8
[M+CH3COO]- 360.01345 195.3
[M+Na-2H]- 321.97427 160.5
[M]+ 300.99905 151.6
[M]- 301.00015 151.6
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.