CID 53517

2-butyl-4,5-dimethylthiazole

Structural Information

Molecular Formula
C9H15NS
SMILES
CCCCC1=NC(=C(S1)C)C
InChI
InChI=1S/C9H15NS/c1-4-5-6-9-10-7(2)8(3)11-9/h4-6H2,1-3H3
InChIKey
OHJFDYDPHXVQBC-UHFFFAOYSA-N
Compound name
2-butyl-4,5-dimethyl-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

169.09251 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.09979 135.6
[M+Na]+ 192.08173 145.5
[M-H]- 168.08523 138.7
[M+NH4]+ 187.12633 158.1
[M+K]+ 208.05567 143.0
[M+H-H2O]+ 152.08977 130.1
[M+HCOO]- 214.09071 154.4
[M+CH3COO]- 228.10636 180.3
[M+Na-2H]- 190.06718 136.5
[M]+ 169.09196 139.9
[M]- 169.09306 139.9
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