CID 93596

4-butyl-5-methylthiazole

Structural Information

Molecular Formula
C8H13NS
SMILES
CCCCC1=C(SC=N1)C
InChI
InChI=1S/C8H13NS/c1-3-4-5-8-7(2)10-6-9-8/h6H,3-5H2,1-2H3
InChIKey
FOBITDGBIATDTQ-UHFFFAOYSA-N
Compound name
4-butyl-5-methyl-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

155.07687 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.08415 131.8
[M+Na]+ 178.06609 141.2
[M-H]- 154.06959 134.7
[M+NH4]+ 173.11069 154.5
[M+K]+ 194.04003 139.0
[M+H-H2O]+ 138.07413 126.1
[M+HCOO]- 200.07507 151.0
[M+CH3COO]- 214.09072 176.2
[M+Na-2H]- 176.05154 133.8
[M]+ 155.07632 135.3
[M]- 155.07742 135.3
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