CID 86124632

4-ethyl-2-heptylthiazole

Structural Information

Molecular Formula

C₁₂H₂₁NS

SMILES

CCCCCCCC1=NC(=CS1)CC

InChI

InChI=1S/C12H21NS/c1-3-5-6-7-8-9-12-13-11(4-2)10-14-12/h10H,3-9H2,1-2H3

InChIKey

JZJXNTRMKYXHRJ-UHFFFAOYSA-N

Compound name

4-ethyl-2-heptyl-1,3-thiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 211.13947 Da
Monoisotopic Mass: 5.1
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]+	212.14675	149.7
[M+Na]+	234.12869	157.3
[M-H]-	210.13219	151.8
[M+NH4]+	229.17329	170.2
[M+K]+	250.10263	154.1
[M+H-H2O]+	194.13673	143.2
[M+HCOO]-	256.13767	167.5
[M+CH3COO]-	270.15332	188.2
[M+Na-2H]-	232.11414	149.7
[M]+	211.13892	154.7
[M]-	211.14002	154.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe