CID 3006733

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

Structural Information

Molecular Formula
C13H12N2S
SMILES
CC1=CC2=C(C=C1)SC(N2)C3=CN=CC=C3
InChI
InChI=1S/C13H12N2S/c1-9-4-5-12-11(7-9)15-13(16-12)10-3-2-6-14-8-10/h2-8,13,15H,1H3
InChIKey
BPEPKLYJRRMMQB-UHFFFAOYSA-N
Compound name
5-methyl-2-pyridin-3-yl-2,3-dihydro-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

228.07211 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.07939 148.2
[M+Na]+ 251.06133 158.2
[M-H]- 227.06483 152.5
[M+NH4]+ 246.10593 166.8
[M+K]+ 267.03527 152.3
[M+H-H2O]+ 211.06937 141.3
[M+HCOO]- 273.07031 163.4
[M+CH3COO]- 287.08596 160.6
[M+Na-2H]- 249.04678 151.4
[M]+ 228.07156 147.8
[M]- 228.07266 147.8
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.