CID 3006739

2-(3-pyridyl)-5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazole

Structural Information

Molecular Formula
C13H9F3N2S
SMILES
C1=CC(=CN=C1)C2NC3=C(S2)C=CC(=C3)C(F)(F)F
InChI
InChI=1S/C13H9F3N2S/c14-13(15,16)9-3-4-11-10(6-9)18-12(19-11)8-2-1-5-17-7-8/h1-7,12,18H
InChIKey
CBAZYUIRTCUWBG-UHFFFAOYSA-N
Compound name
2-pyridin-3-yl-5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

282.04385 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.051126 157.3
[M+Na]+ 305.033068 167.6
[M-H]- 281.036574 157.6
[M+NH4]+ 300.077673 173.5
[M+K]+ 321.007008 160.8
[M+H-H2O]+ 265.041110 147.9
[M+HCOO]- 327.042051 167.7
[M+CH3COO]- 341.057701 168.0
[M+Na-2H]- 303.018516 159.5
[M]+ 282.04330142 153.2
[M]- 282.04439858 153.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.