CID 83891009

Methyl 5-bromo-1,2,4-thiadiazole-3-carboxylate

Structural Information

Molecular Formula
C4H3BrN2O2S
SMILES
COC(=O)C1=NSC(=N1)Br
InChI
InChI=1S/C4H3BrN2O2S/c1-9-3(8)2-6-4(5)10-7-2/h1H3
InChIKey
URLIKVADRQFSFG-UHFFFAOYSA-N
Compound name
methyl 5-bromo-1,2,4-thiadiazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

221.90987 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.91715 126.6
[M+Na]+ 244.89909 141.2
[M-H]- 220.90259 131.8
[M+NH4]+ 239.94369 148.9
[M+K]+ 260.87303 131.4
[M+H-H2O]+ 204.90713 127.0
[M+HCOO]- 266.90807 143.7
[M+CH3COO]- 280.92372 180.7
[M+Na-2H]- 242.88454 131.9
[M]+ 221.90932 149.1
[M]- 221.91042 149.1
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