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

2
Patents

189.0379 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.045176 138.5
[M+Na]+ 212.027118 148.4
[M-H]- 188.030624 141.2
[M+NH4]+ 207.071723 160.6
[M+K]+ 228.001058 144.4
[M+H-H2O]+ 172.035160 133.4
[M+HCOO]- 234.036101 153.0
[M+CH3COO]- 248.051751 180.0
[M+Na-2H]- 210.012566 140.0
[M]+ 189.03735142 143.6
[M]- 189.03844858 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

patents stripe