CID 53404615

Ethyl3-(4-bromophenyl)-1,2,4-thiadiazole-5-carboxylate

Structural Information

Molecular Formula
C11H9BrN2O2S
SMILES
CCOC(=O)C1=NC(=NS1)C2=CC=C(C=C2)Br
InChI
InChI=1S/C11H9BrN2O2S/c1-2-16-11(15)10-13-9(14-17-10)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3
InChIKey
VBUCLRYGPZBESV-UHFFFAOYSA-N
Compound name
ethyl 3-(4-bromophenyl)-1,2,4-thiadiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

311.95682 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.96410 151.4
[M+Na]+ 334.94604 165.0
[M-H]- 310.94954 159.4
[M+NH4]+ 329.99064 170.2
[M+K]+ 350.91998 153.6
[M+H-H2O]+ 294.95408 151.0
[M+HCOO]- 356.95502 168.0
[M+CH3COO]- 370.97067 197.1
[M+Na-2H]- 332.93149 155.0
[M]+ 311.95627 174.5
[M]- 311.95737 174.5
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