CID 216305

Alagebrium

Structural Information

Molecular Formula
C13H14NOS
SMILES
CC1=C(SC=[N+]1CC(=O)C2=CC=CC=C2)C
InChI
InChI=1S/C13H14NOS/c1-10-11(2)16-9-14(10)8-13(15)12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3/q+1
InChIKey
LYLFQLCLUXOFOL-UHFFFAOYSA-N
Compound name
2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

119
References

1370
Patents

232.0796 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.08688 151.6
[M+Na]+ 255.06882 160.8
[M-H]- 231.07232 158.2
[M+NH4]+ 250.11342 170.6
[M+K]+ 271.04276 151.5
[M+H-H2O]+ 215.07686 147.6
[M+HCOO]- 277.07780 169.9
[M+CH3COO]- 291.09345 182.9
[M+Na-2H]- 253.05427 154.2
[M]+ 232.07905 153.4
[M]- 232.08015 153.4
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