CID 49757954

Ethyl 5-(bromomethyl)thiazole-2-carboxylate

Structural Information

Molecular Formula
C7H8BrNO2S
SMILES
CCOC(=O)C1=NC=C(S1)CBr
InChI
InChI=1S/C7H8BrNO2S/c1-2-11-7(10)6-9-4-5(3-8)12-6/h4H,2-3H2,1H3
InChIKey
UFBFCSKCPCZCLE-UHFFFAOYSA-N
Compound name
ethyl 5-(bromomethyl)-1,3-thiazole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

94
Patents

248.9459 Da
Monoisotopic Mass

2.1
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

No literature data available for this compound.

Patent stripe

patents stripe