CID 53428667

Ethyl 2-(2-bromo-1,3-thiazol-4-yl)acetate

Structural Information

Molecular Formula
C7H8BrNO2S
SMILES
CCOC(=O)CC1=CSC(=N1)Br
InChI
InChI=1S/C7H8BrNO2S/c1-2-11-6(10)3-5-4-12-7(8)9-5/h4H,2-3H2,1H3
InChIKey
DHFZEWZLCNRIRX-UHFFFAOYSA-N
Compound name
ethyl 2-(2-bromo-1,3-thiazol-4-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

70
Patents

248.9459 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.95318 138.2
[M+Na]+ 271.93512 151.4
[M-H]- 247.93862 144.1
[M+NH4]+ 266.97972 160.6
[M+K]+ 287.90906 141.0
[M+H-H2O]+ 231.94316 138.6
[M+HCOO]- 293.94410 155.4
[M+CH3COO]- 307.95975 186.5
[M+Na-2H]- 269.92057 141.9
[M]+ 248.94535 161.2
[M]- 248.94645 161.2
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