CID 11688078

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

Structural Information

Molecular Formula
C15H20N4O3
SMILES
CCOC(=O)CN1C(=O)N(C(=N1)C)NCC2=CC=C(C=C2)C
InChI
InChI=1S/C15H20N4O3/c1-4-22-14(20)10-18-15(21)19(12(3)17-18)16-9-13-7-5-11(2)6-8-13/h5-8,16H,4,9-10H2,1-3H3
InChIKey
ZTUKNEKHNMCCCC-UHFFFAOYSA-N
Compound name
ethyl 2-[3-methyl-4-[(4-methylphenyl)methylamino]-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

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.16081 170.6
[M+Na]+ 327.14275 179.5
[M-H]- 303.14625 174.3
[M+NH4]+ 322.18735 183.5
[M+K]+ 343.11669 176.0
[M+H-H2O]+ 287.15079 161.1
[M+HCOO]- 349.15173 192.5
[M+CH3COO]- 363.16738 207.5
[M+Na-2H]- 325.12820 172.1
[M]+ 304.15298 175.4
[M]- 304.15408 175.4
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.