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]+ 283.05113 157.3
[M+Na]+ 305.03307 167.6
[M-H]- 281.03657 157.6
[M+NH4]+ 300.07767 173.5
[M+K]+ 321.00701 160.8
[M+H-H2O]+ 265.04111 147.9
[M+HCOO]- 327.04205 167.7
[M+CH3COO]- 341.05770 168.0
[M+Na-2H]- 303.01852 159.5
[M]+ 282.04330 153.2
[M]- 282.04440 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.