CID 389502

Nsc685788

Structural Information

Molecular Formula
C16H19N3O4
SMILES
CC1=CC=C(C=C1)CC2=NN(C(=O)N2CCOC(=O)C)C(=O)C
InChI
InChI=1S/C16H19N3O4/c1-11-4-6-14(7-5-11)10-15-17-19(12(2)20)16(22)18(15)8-9-23-13(3)21/h4-7H,8-10H2,1-3H3
InChIKey
YWYKPULBGFWEAS-UHFFFAOYSA-N
Compound name
2-[1-acetyl-3-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.13754 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.14482 172.2
[M+Na]+ 340.12676 181.4
[M-H]- 316.13026 175.9
[M+NH4]+ 335.17136 184.7
[M+K]+ 356.10070 178.3
[M+H-H2O]+ 300.13480 163.1
[M+HCOO]- 362.13574 192.1
[M+CH3COO]- 376.15139 207.0
[M+Na-2H]- 338.11221 171.6
[M]+ 317.13699 178.0
[M]- 317.13809 178.0
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.