CID 477637

2-[5-oxo-3-(p-tolylmethyl)-1h-1,2,4-triazol-4-yl]ethyl acetate

Structural Information

Molecular Formula
C14H17N3O3
SMILES
CC1=CC=C(C=C1)CC2=NNC(=O)N2CCOC(=O)C
InChI
InChI=1S/C14H17N3O3/c1-10-3-5-12(6-4-10)9-13-15-16-14(19)17(13)7-8-20-11(2)18/h3-6H,7-9H2,1-2H3,(H,16,19)
InChIKey
SJDXTHIQWMLJRV-UHFFFAOYSA-N
Compound name
2-[3-[(4-methylphenyl)methyl]-5-oxo-1H-1,2,4-triazol-4-yl]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

275.12698 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.13426 162.7
[M+Na]+ 298.11620 171.6
[M-H]- 274.11970 164.7
[M+NH4]+ 293.16080 176.1
[M+K]+ 314.09014 167.5
[M+H-H2O]+ 258.12424 153.7
[M+HCOO]- 320.12518 182.3
[M+CH3COO]- 334.14083 195.8
[M+Na-2H]- 296.10165 164.3
[M]+ 275.12643 165.5
[M]- 275.12753 165.5
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

No patent data available for this compound.