CID 60146048

5-(bromomethyl)isothiazole

Structural Information

Molecular Formula
C4H4BrNS
SMILES
C1=C(SN=C1)CBr
InChI
InChI=1S/C4H4BrNS/c5-3-4-1-2-6-7-4/h1-2H,3H2
InChIKey
BNSKNICKWKLOIF-UHFFFAOYSA-N
Compound name
5-(bromomethyl)-1,2-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

176.92477 Da
Monoisotopic Mass

1.6
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

No literature data available for this compound.

Patent stripe

patents stripe