CID 165990521

2-(but-3-yn-1-yl)-4-(chloromethyl)-1,3-thiazole

Structural Information

Molecular Formula
C8H8ClNS
SMILES
C#CCCC1=NC(=CS1)CCl
InChI
InChI=1S/C8H8ClNS/c1-2-3-4-8-10-7(5-9)6-11-8/h1,6H,3-5H2
InChIKey
BMSMKDRKRDCYKX-UHFFFAOYSA-N
Compound name
2-but-3-ynyl-4-(chloromethyl)-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

185.00659 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.01387 138.9
[M+Na]+ 207.99581 151.6
[M-H]- 183.99931 140.8
[M+NH4]+ 203.04041 158.8
[M+K]+ 223.96975 146.3
[M+H-H2O]+ 168.00385 127.8
[M+HCOO]- 230.00479 148.5
[M+CH3COO]- 244.02044 186.8
[M+Na-2H]- 205.98126 139.9
[M]+ 185.00604 137.7
[M]- 185.00714 137.7
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.