CID 425305

4568-71-2

Structural Information

Molecular Formula
C13H16NOS
SMILES
CC1=C(SC=[N+]1CC2=CC=CC=C2)CCO
InChI
InChI=1S/C13H16NOS/c1-11-13(7-8-15)16-10-14(11)9-12-5-3-2-4-6-12/h2-6,10,15H,7-9H2,1H3/q+1
InChIKey
KFFCZLRCIKDJRE-UHFFFAOYSA-N
Compound name
2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

954
Patents

234.09526 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.10254 152.1
[M+Na]+ 257.08448 160.9
[M-H]- 233.08798 157.2
[M+NH4]+ 252.12908 170.6
[M+K]+ 273.05842 150.8
[M+H-H2O]+ 217.09252 148.2
[M+HCOO]- 279.09346 169.8
[M+CH3COO]- 293.10911 180.5
[M+Na-2H]- 255.06993 155.5
[M]+ 234.09471 153.5
[M]- 234.09581 153.5
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