CID 59531741

648430-85-7

Structural Information

Molecular Formula
C12H13N3O2
SMILES
CCOC(=O)C1=NNC(=N1)CC2=CC=CC=C2
InChI
InChI=1S/C12H13N3O2/c1-2-17-12(16)11-13-10(14-15-11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,14,15)
InChIKey
ZDYNKUMTNKZJGQ-UHFFFAOYSA-N
Compound name
ethyl 5-benzyl-1H-1,2,4-triazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

109
Patents

231.10077 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.10805 151.4
[M+Na]+ 254.08999 159.2
[M-H]- 230.09349 152.9
[M+NH4]+ 249.13459 166.1
[M+K]+ 270.06393 155.6
[M+H-H2O]+ 214.09803 142.3
[M+HCOO]- 276.09897 171.4
[M+CH3COO]- 290.11462 186.1
[M+Na-2H]- 252.07544 155.5
[M]+ 231.10022 152.0
[M]- 231.10132 152.0
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