CID 11608982

Ethyl 2-[4-(benzylamino)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate

Structural Information

Molecular Formula
C14H18N4O3
SMILES
CCOC(=O)CN1C(=O)N(C(=N1)C)NCC2=CC=CC=C2
InChI
InChI=1S/C14H18N4O3/c1-3-21-13(19)10-17-14(20)18(11(2)16-17)15-9-12-7-5-4-6-8-12/h4-8,15H,3,9-10H2,1-2H3
InChIKey
LRCWGXHYXIAEOQ-UHFFFAOYSA-N
Compound name
ethyl 2-[4-(benzylamino)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.13788 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.14516 165.9
[M+Na]+ 313.12710 174.3
[M-H]- 289.13060 169.3
[M+NH4]+ 308.17170 179.0
[M+K]+ 329.10104 171.0
[M+H-H2O]+ 273.13514 156.3
[M+HCOO]- 335.13608 188.1
[M+CH3COO]- 349.15173 203.3
[M+Na-2H]- 311.11255 168.6
[M]+ 290.13733 169.9
[M]- 290.13843 169.9
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.