CID 104513

2-isobutyl-4,5-dimethylthiazole

Structural Information

Molecular Formula
C9H15NS
SMILES
CC1=C(SC(=N1)CC(C)C)C
InChI
InChI=1S/C9H15NS/c1-6(2)5-9-10-7(3)8(4)11-9/h6H,5H2,1-4H3
InChIKey
NSVPHVLZAKJSGV-UHFFFAOYSA-N
Compound name
4,5-dimethyl-2-(2-methylpropyl)-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

121
Patents

169.09251 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.099786 136.0
[M+Na]+ 192.081728 145.4
[M-H]- 168.085234 139.2
[M+NH4]+ 187.126333 158.4
[M+K]+ 208.055668 143.5
[M+H-H2O]+ 152.089770 130.5
[M+HCOO]- 214.090711 153.7
[M+CH3COO]- 228.106361 181.1
[M+Na-2H]- 190.067176 135.8
[M]+ 169.09196142 139.6
[M]- 169.09305858 139.6
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