CID 72206960

1379345-32-0

Structural Information

Molecular Formula

C₉H₁₀BrNO₂S

SMILES

CCOC(=O)C1=C(SC(=N1)C2CC2)Br

InChI

InChI=1S/C9H10BrNO2S/c1-2-13-9(12)6-7(10)14-8(11-6)5-3-4-5/h5H,2-4H2,1H3

InChIKey

DBUNWADDTYMNEE-UHFFFAOYSA-N

Compound name

ethyl 5-bromo-2-cyclopropyl-1,3-thiazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 274.96155 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	275.968826	144.9
[M+Na]+	297.950768	159.6
[M-H]-	273.954274	154.3
[M+NH4]+	292.995373	161.9
[M+K]+	313.924708	147.7
[M+H-H2O]+	257.958810	144.6
[M+HCOO]-	319.959751	161.9
[M+CH3COO]-	333.975401	194.6
[M+Na-2H]-	295.936216	147.5
[M]+	274.96100142	168.9
[M]-	274.96209858	168.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe