CID 52987824

Ethyl5-bromo-1,3,4-thiadiazole-2-carboxylate

Structural Information

Molecular Formula
C5H5BrN2O2S
SMILES
CCOC(=O)C1=NN=C(S1)Br
InChI
InChI=1S/C5H5BrN2O2S/c1-2-10-4(9)3-7-8-5(6)11-3/h2H2,1H3
InChIKey
KDZLTNORBKZJKE-UHFFFAOYSA-N
Compound name
ethyl 5-bromo-1,3,4-thiadiazole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

210
Patents

235.9255 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.93278 131.1
[M+Na]+ 258.91472 145.2
[M-H]- 234.91822 136.1
[M+NH4]+ 253.95932 152.8
[M+K]+ 274.88866 135.2
[M+H-H2O]+ 218.92276 131.3
[M+HCOO]- 280.92370 147.9
[M+CH3COO]- 294.93935 183.5
[M+Na-2H]- 256.90017 135.9
[M]+ 235.92495 153.9
[M]- 235.92605 153.9
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