CID 135949949

109519-47-3

Structural Information

Molecular Formula
C10H9N3O3
SMILES
COC(=O)C1=NN(C(=O)N1)C2=CC=CC=C2
InChI
InChI=1S/C10H9N3O3/c1-16-9(14)8-11-10(15)13(12-8)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,12,15)
InChIKey
WAKOVLAELXMNMD-UHFFFAOYSA-N
Compound name
methyl 5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

219.06439 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.071666 144.6
[M+Na]+ 242.053608 154.4
[M-H]- 218.057114 147.0
[M+NH4]+ 237.098213 160.0
[M+K]+ 258.027548 151.2
[M+H-H2O]+ 202.061650 136.2
[M+HCOO]- 264.062591 165.6
[M+CH3COO]- 278.078241 182.7
[M+Na-2H]- 240.039056 149.1
[M]+ 219.06384142 145.7
[M]- 219.06493858 145.7
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