CID 3065744

Ethyl 5,6-bis(4-hydroxyphenyl)-alpha-methyl-3-oxo-1,2,4-triazine-2(3h)-acetate

Structural Information

Molecular Formula
C20H19N3O5
SMILES
CCOC(=O)C(C)N1C(=O)N=C(C(=N1)C2=CC=C(C=C2)O)C3=CC=C(C=C3)O
InChI
InChI=1S/C20H19N3O5/c1-3-28-19(26)12(2)23-20(27)21-17(13-4-8-15(24)9-5-13)18(22-23)14-6-10-16(25)11-7-14/h4-12,24-25H,3H2,1-2H3
InChIKey
BRCJKUKLWRLIGH-UHFFFAOYSA-N
Compound name
ethyl 2-[5,6-bis(4-hydroxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.13248 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.13976 189.5
[M+Na]+ 404.12170 197.4
[M-H]- 380.12520 193.5
[M+NH4]+ 399.16630 195.3
[M+K]+ 420.09564 192.5
[M+H-H2O]+ 364.12974 178.3
[M+HCOO]- 426.13068 205.1
[M+CH3COO]- 440.14633 215.8
[M+Na-2H]- 402.10715 190.4
[M]+ 381.13193 191.9
[M]- 381.13303 191.9
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.