CID 53338773

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

Structural Information

Molecular Formula
C14H23NO2S
SMILES
CCCCCCCC(=O)OCCC1=C(N=CS1)C
InChI
InChI=1S/C14H23NO2S/c1-3-4-5-6-7-8-14(16)17-10-9-13-12(2)15-11-18-13/h11H,3-10H2,1-2H3
InChIKey
OGJATLSJIMPQBD-UHFFFAOYSA-N
Compound name
2-(4-methyl-1,3-thiazol-5-yl)ethyl octanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

28
Patents

269.14496 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.152236 165.6
[M+Na]+ 292.134178 172.1
[M-H]- 268.137684 167.5
[M+NH4]+ 287.178783 183.5
[M+K]+ 308.108118 169.1
[M+H-H2O]+ 252.142220 158.6
[M+HCOO]- 314.143161 182.4
[M+CH3COO]- 328.158811 197.2
[M+Na-2H]- 290.119626 163.7
[M]+ 269.14441142 172.7
[M]- 269.14550858 172.7
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