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

190
Patents

235.9255 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.932776 131.1
[M+Na]+ 258.914718 145.2
[M-H]- 234.918224 136.1
[M+NH4]+ 253.959323 152.8
[M+K]+ 274.888658 135.2
[M+H-H2O]+ 218.922760 131.3
[M+HCOO]- 280.923701 147.9
[M+CH3COO]- 294.939351 183.5
[M+Na-2H]- 256.900166 135.9
[M]+ 235.92495142 153.9
[M]- 235.92604858 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