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

126
Patents

169.09251 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.09979 136.0
[M+Na]+ 192.08173 145.4
[M-H]- 168.08523 139.2
[M+NH4]+ 187.12633 158.4
[M+K]+ 208.05567 143.5
[M+H-H2O]+ 152.08977 130.5
[M+HCOO]- 214.09071 153.7
[M+CH3COO]- 228.10636 181.1
[M+Na-2H]- 190.06718 135.8
[M]+ 169.09196 139.6
[M]- 169.09306 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