CID 688124

54016-70-5

Structural Information

Molecular Formula
C8H14NOS
SMILES
CC[N+]1=CSC(=C1C)CCO
InChI
InChI=1S/C8H14NOS/c1-3-9-6-11-8(4-5-10)7(9)2/h6,10H,3-5H2,1-2H3/q+1
InChIKey
NFDLWKHZVUNLME-UHFFFAOYSA-N
Compound name
2-(3-ethyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

765
Patents

172.0796 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.08688 134.6
[M+Na]+ 195.06882 144.1
[M-H]- 171.07232 136.7
[M+NH4]+ 190.11342 155.8
[M+K]+ 211.04276 136.0
[M+H-H2O]+ 155.07686 132.1
[M+HCOO]- 217.07780 152.2
[M+CH3COO]- 231.09345 170.0
[M+Na-2H]- 193.05427 138.1
[M]+ 172.07905 136.4
[M]- 172.08015 136.4
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