CID 521080

4,5-dimethyl-2-propylthiazole

Structural Information

Molecular Formula
C8H13NS
SMILES
CCCC1=NC(=C(S1)C)C
InChI
InChI=1S/C8H13NS/c1-4-5-8-9-6(2)7(3)10-8/h4-5H2,1-3H3
InChIKey
VCGGTZJUUXVOOJ-UHFFFAOYSA-N
Compound name
4,5-dimethyl-2-propyl-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

9
Patents

155.07687 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.084146 131.1
[M+Na]+ 178.066088 141.4
[M-H]- 154.069594 134.4
[M+NH4]+ 173.110693 154.2
[M+K]+ 194.040028 139.2
[M+H-H2O]+ 138.074130 125.8
[M+HCOO]- 200.075071 150.2
[M+CH3COO]- 214.090721 177.3
[M+Na-2H]- 176.051536 132.5
[M]+ 155.07632142 135.0
[M]- 155.07741858 135.0
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