CID 12260125

Ethyl 3-phenyl-1,2,4-thiadiazole-5-carboxylate

Structural Information

Molecular Formula
C11H10N2O2S
SMILES
CCOC(=O)C1=NC(=NS1)C2=CC=CC=C2
InChI
InChI=1S/C11H10N2O2S/c1-2-15-11(14)10-12-9(13-16-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKey
QAIYEEZCFZYANU-UHFFFAOYSA-N
Compound name
ethyl 3-phenyl-1,2,4-thiadiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

42
Patents

234.0463 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.05358 149.7
[M+Na]+ 257.03552 159.2
[M-H]- 233.03902 154.7
[M+NH4]+ 252.08012 167.4
[M+K]+ 273.00946 156.1
[M+H-H2O]+ 217.04356 142.2
[M+HCOO]- 279.04450 168.1
[M+CH3COO]- 293.06015 186.5
[M+Na-2H]- 255.02097 151.7
[M]+ 234.04575 153.8
[M]- 234.04685 153.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe