CID 3023838

2-(4-methylthiazol-5-yl)ethyl butyrate

Structural Information

Molecular Formula
C10H15NO2S
SMILES
CCCC(=O)OCCC1=C(N=CS1)C
InChI
InChI=1S/C10H15NO2S/c1-3-4-10(12)13-6-5-9-8(2)11-7-14-9/h7H,3-6H2,1-2H3
InChIKey
GDRZNYCKSKHESZ-UHFFFAOYSA-N
Compound name
2-(4-methyl-1,3-thiazol-5-yl)ethyl butanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

38
Patents

213.08235 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.089626 147.8
[M+Na]+ 236.071568 156.0
[M-H]- 212.075074 150.4
[M+NH4]+ 231.116173 167.9
[M+K]+ 252.045508 154.1
[M+H-H2O]+ 196.079610 141.5
[M+HCOO]- 258.080551 165.9
[M+CH3COO]- 272.096201 185.3
[M+Na-2H]- 234.057016 147.8
[M]+ 213.08180142 153.4
[M]- 213.08289858 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