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

13
Patents

219.06439 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.07167 144.6
[M+Na]+ 242.05361 154.4
[M-H]- 218.05711 147.0
[M+NH4]+ 237.09821 160.0
[M+K]+ 258.02755 151.2
[M+H-H2O]+ 202.06165 136.2
[M+HCOO]- 264.06259 165.6
[M+CH3COO]- 278.07824 182.7
[M+Na-2H]- 240.03906 149.1
[M]+ 219.06384 145.7
[M]- 219.06494 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