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

1
Patents

381.13248 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.139756 189.5
[M+Na]+ 404.121698 197.4
[M-H]- 380.125204 193.5
[M+NH4]+ 399.166303 195.3
[M+K]+ 420.095638 192.5
[M+H-H2O]+ 364.129740 178.3
[M+HCOO]- 426.130681 205.1
[M+CH3COO]- 440.146331 215.8
[M+Na-2H]- 402.107146 190.4
[M]+ 381.13193142 191.9
[M]- 381.13302858 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

patents stripe