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

35
Patents

269.14496 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.15224 165.6
[M+Na]+ 292.13418 172.1
[M-H]- 268.13768 167.5
[M+NH4]+ 287.17878 183.5
[M+K]+ 308.10812 169.1
[M+H-H2O]+ 252.14222 158.6
[M+HCOO]- 314.14316 182.4
[M+CH3COO]- 328.15881 197.2
[M+Na-2H]- 290.11963 163.7
[M]+ 269.14441 172.7
[M]- 269.14551 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