CID 71405846

4-ethyl-2-heptyl-5-methylthiazole

Structural Information

Molecular Formula
C13H23NS
SMILES
CCCCCCCC1=NC(=C(S1)C)CC
InChI
InChI=1S/C13H23NS/c1-4-6-7-8-9-10-13-14-12(5-2)11(3)15-13/h4-10H2,1-3H3
InChIKey
SSLICXPSYONSAZ-UHFFFAOYSA-N
Compound name
4-ethyl-2-heptyl-5-methyl-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.15512 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.16240 153.6
[M+Na]+ 248.14434 161.6
[M-H]- 224.14784 155.9
[M+NH4]+ 243.18894 173.8
[M+K]+ 264.11828 158.1
[M+H-H2O]+ 208.15238 147.2
[M+HCOO]- 270.15332 171.1
[M+CH3COO]- 284.16897 192.3
[M+Na-2H]- 246.12979 152.4
[M]+ 225.15457 159.3
[M]- 225.15567 159.3
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