CID 39869861

2-butyl-4-(chloromethyl)-1,3-thiazole

Structural Information

Molecular Formula
C8H12ClNS
SMILES
CCCCC1=NC(=CS1)CCl
InChI
InChI=1S/C8H12ClNS/c1-2-3-4-8-10-7(5-9)6-11-8/h6H,2-5H2,1H3
InChIKey
CSDYVSFANGSMQG-UHFFFAOYSA-N
Compound name
2-butyl-4-(chloromethyl)-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

189.0379 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.04518 138.5
[M+Na]+ 212.02712 148.4
[M-H]- 188.03062 141.2
[M+NH4]+ 207.07172 160.6
[M+K]+ 228.00106 144.4
[M+H-H2O]+ 172.03516 133.4
[M+HCOO]- 234.03610 153.0
[M+CH3COO]- 248.05175 180.0
[M+Na-2H]- 210.01257 140.0
[M]+ 189.03735 143.6
[M]- 189.03845 143.6
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

No patent data available for this compound.