CID 3006727

Benzothiazole, 2,3-dihydro-2-methyl-2-(2-pyridinyl)-

Structural Information

Molecular Formula
C13H12N2S
SMILES
CC1(NC2=CC=CC=C2S1)C3=CC=CC=N3
InChI
InChI=1S/C13H12N2S/c1-13(12-8-4-5-9-14-12)15-10-6-2-3-7-11(10)16-13/h2-9,15H,1H3
InChIKey
UYPVHDODKXJBQR-UHFFFAOYSA-N
Compound name
2-methyl-2-pyridin-2-yl-3H-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

228.07211 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.07939 148.4
[M+Na]+ 251.06133 158.4
[M-H]- 227.06483 152.6
[M+NH4]+ 246.10593 168.7
[M+K]+ 267.03527 152.8
[M+H-H2O]+ 211.06937 141.5
[M+HCOO]- 273.07031 163.7
[M+CH3COO]- 287.08596 160.8
[M+Na-2H]- 249.04678 153.4
[M]+ 228.07156 147.9
[M]- 228.07266 147.9
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

patents stripe