CID 13153360

90145-37-2

Structural Information

Molecular Formula
C11H11N3O2
SMILES
CN1C(=NC(=N1)C2=CC=CC=C2)C(=O)OC
InChI
InChI=1S/C11H11N3O2/c1-14-10(11(15)16-2)12-9(13-14)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKey
GIDZYLNBUBPGLQ-UHFFFAOYSA-N
Compound name
methyl 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.08513 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.092406 146.3
[M+Na]+ 240.074348 156.0
[M-H]- 216.077854 149.7
[M+NH4]+ 235.118953 162.6
[M+K]+ 256.048288 153.5
[M+H-H2O]+ 200.082390 137.5
[M+HCOO]- 262.083331 168.1
[M+CH3COO]- 276.098981 186.8
[M+Na-2H]- 238.059796 150.7
[M]+ 217.08458142 148.8
[M]- 217.08567858 148.8
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.