CID 21698401

956003-84-2

Structural Information

Molecular Formula
C4H4BrNS
SMILES
C1=C(SC=N1)CBr
InChI
InChI=1S/C4H4BrNS/c5-1-4-2-6-3-7-4/h2-3H,1H2
InChIKey
SOILBLIIPUYFLH-UHFFFAOYSA-N
Compound name
5-(bromomethyl)-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

124
Patents

176.92477 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.932046 119.3
[M+Na]+ 199.913988 133.4
[M-H]- 175.917494 125.4
[M+NH4]+ 194.958593 144.5
[M+K]+ 215.887928 123.2
[M+H-H2O]+ 159.922030 120.4
[M+HCOO]- 221.922971 138.0
[M+CH3COO]- 235.938621 174.3
[M+Na-2H]- 197.899436 126.1
[M]+ 176.92422142 139.7
[M]- 176.92531858 139.7
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