CID 3023273

2-(5-methyl-4-thiazolyl)ethyl isobutyrate

Structural Information

Molecular Formula
C10H15NO2S
SMILES
CC1=C(N=CS1)CCOC(=O)C(C)C
InChI
InChI=1S/C10H15NO2S/c1-7(2)10(12)13-5-4-9-8(3)14-6-11-9/h6-7H,4-5H2,1-3H3
InChIKey
KMEDDQQKAPHCLF-UHFFFAOYSA-N
Compound name
2-(5-methyl-1,3-thiazol-4-yl)ethyl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

6
Patents

213.08235 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.089626 148.1
[M+Na]+ 236.071568 156.0
[M-H]- 212.075074 150.8
[M+NH4]+ 231.116173 168.1
[M+K]+ 252.045508 154.5
[M+H-H2O]+ 196.079610 142.0
[M+HCOO]- 258.080551 165.1
[M+CH3COO]- 272.096201 186.1
[M+Na-2H]- 234.057016 147.0
[M]+ 213.08180142 153.1
[M]- 213.08289858 153.1
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

patents stripe