CID 165990521

2764004-63-7

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]+ 186.013866 138.9
[M+Na]+ 207.995808 151.6
[M-H]- 183.999314 140.8
[M+NH4]+ 203.040413 158.8
[M+K]+ 223.969748 146.3
[M+H-H2O]+ 168.003850 127.8
[M+HCOO]- 230.004791 148.5
[M+CH3COO]- 244.020441 186.8
[M+Na-2H]- 205.981256 139.9
[M]+ 185.00604142 137.7
[M]- 185.00713858 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.