CID 12668422

7520-91-4

Structural Information

Molecular Formula
C7H8BrNOS
SMILES
CC1=C(SC(=N1)C)C(=O)CBr
InChI
InChI=1S/C7H8BrNOS/c1-4-7(6(10)3-8)11-5(2)9-4/h3H2,1-2H3
InChIKey
PLUIFJAYRBVUDM-UHFFFAOYSA-N
Compound name
2-bromo-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

78
Patents

232.951 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.958276 134.2
[M+Na]+ 255.940218 148.4
[M-H]- 231.943724 140.5
[M+NH4]+ 250.984823 157.6
[M+K]+ 271.914158 137.5
[M+H-H2O]+ 215.948260 135.0
[M+HCOO]- 277.949201 151.2
[M+CH3COO]- 291.964851 186.4
[M+Na-2H]- 253.925666 137.3
[M]+ 232.95045142 156.4
[M]- 232.95154858 156.4
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