CID 276068

Nsc123304

Structural Information

Molecular Formula
C12H10N4O2S
SMILES
CCOC(=O)C1=NN=C2N1N=C(S2)C3=CC=CC=C3
InChI
InChI=1S/C12H10N4O2S/c1-2-18-11(17)9-13-14-12-16(9)15-10(19-12)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKey
MEKDXANZHPQCOU-UHFFFAOYSA-N
Compound name
ethyl 6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.05246 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.05974 159.1
[M+Na]+ 297.04168 171.5
[M-H]- 273.04518 163.6
[M+NH4]+ 292.08628 175.6
[M+K]+ 313.01562 167.9
[M+H-H2O]+ 257.04972 151.3
[M+HCOO]- 319.05066 176.8
[M+CH3COO]- 333.06631 172.0
[M+Na-2H]- 295.02713 160.7
[M]+ 274.05191 166.3
[M]- 274.05301 166.3
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

No patent data available for this compound.