CID 55271531

5-ethyl-4-methyl-2-pentylthiazole

Structural Information

Molecular Formula

C₁₁H₁₉NS

SMILES

CCCCCC1=NC(=C(S1)CC)C

InChI

InChI=1S/C11H19NS/c1-4-6-7-8-11-12-9(3)10(5-2)13-11/h4-8H2,1-3H3

InChIKey

YHXYVNQEOGPEKA-UHFFFAOYSA-N

Compound name

5-ethyl-4-methyl-2-pentyl-1,3-thiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 197.12383 Da
Monoisotopic Mass: 4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	198.131106	144.6
[M+Na]+	220.113048	153.6
[M-H]-	196.116554	147.4
[M+NH4]+	215.157653	166.0
[M+K]+	236.086988	150.6
[M+H-H2O]+	180.121090	138.7
[M+HCOO]-	242.122031	162.8
[M+CH3COO]-	256.137681	186.3
[M+Na-2H]-	218.098496	144.5
[M]+	197.12328142	149.6
[M]-	197.12437858	149.6

Literature stripe

literature stripe

Patent stripe

patents stripe