CID 11493216

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

Structural Information

Molecular Formula
C15H20N4O3
SMILES
CCC1=NN(C(=O)N1NCC2=CC=CC=C2)CC(=O)OCC
InChI
InChI=1S/C15H20N4O3/c1-3-13-17-18(11-14(20)22-4-2)15(21)19(13)16-10-12-8-6-5-7-9-12/h5-9,16H,3-4,10-11H2,1-2H3
InChIKey
MAHISUNNFQNWSG-UHFFFAOYSA-N
Compound name
ethyl 2-[4-(benzylamino)-3-ethyl-5-oxo-1,2,4-triazol-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.15353 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.16081 170.4
[M+Na]+ 327.14275 178.3
[M-H]- 303.14625 173.6
[M+NH4]+ 322.18735 182.9
[M+K]+ 343.11669 174.8
[M+H-H2O]+ 287.15079 160.5
[M+HCOO]- 349.15173 192.2
[M+CH3COO]- 363.16738 206.2
[M+Na-2H]- 325.12820 172.6
[M]+ 304.15298 174.7
[M]- 304.15408 174.7
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.