CID 447271

2-[4-(4-hydroxy-3-isopropyl-phenoxy)-3,5-dimethyl-phenyl]-2h-[1,2,4]triazine-3,5-dione

Structural Information

Molecular Formula
C20H21N3O4
SMILES
CC1=CC(=CC(=C1OC2=CC(=C(C=C2)O)C(C)C)C)N3C(=O)NC(=O)C=N3
InChI
InChI=1S/C20H21N3O4/c1-11(2)16-9-15(5-6-17(16)24)27-19-12(3)7-14(8-13(19)4)23-20(26)22-18(25)10-21-23/h5-11,24H,1-4H3,(H,22,25,26)
InChIKey
RXQAVKWRCZYGMV-UHFFFAOYSA-N
Compound name
2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-1,2,4-triazine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

367.1532 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.16048 188.6
[M+Na]+ 390.14242 198.9
[M-H]- 366.14592 193.2
[M+NH4]+ 385.18702 195.8
[M+K]+ 406.11636 192.6
[M+H-H2O]+ 350.15046 177.8
[M+HCOO]- 412.15140 204.9
[M+CH3COO]- 426.16705 216.0
[M+Na-2H]- 388.12787 188.7
[M]+ 367.15265 191.2
[M]- 367.15375 191.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe