CID 1672346

103871-46-1

Structural Information

Molecular Formula
C10H16NO3S
SMILES
CCOC(=O)C[N+]1=CSC(=C1C)CCO
InChI
InChI=1S/C10H16NO3S/c1-3-14-10(13)6-11-7-15-9(4-5-12)8(11)2/h7,12H,3-6H2,1-2H3/q+1
InChIKey
NEMXBSPHBRLLKE-UHFFFAOYSA-N
Compound name
ethyl 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

230.08508 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.09236 150.4
[M+Na]+ 253.07430 158.6
[M-H]- 229.07780 152.1
[M+NH4]+ 248.11890 168.9
[M+K]+ 269.04824 150.7
[M+H-H2O]+ 213.08234 147.2
[M+HCOO]- 275.08328 166.9
[M+CH3COO]- 289.09893 178.9
[M+Na-2H]- 251.05975 152.1
[M]+ 230.08453 154.2
[M]- 230.08563 154.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.