CID 65830

Dizatrifone

Structural Information

Molecular Formula
C21H21N3O3
SMILES
COC1=CC=C(C=C1)C2=NC(=O)N(N=C2C3=CC=C(C=C3)OC)CC4CC4
InChI
InChI=1S/C21H21N3O3/c1-26-17-9-5-15(6-10-17)19-20(16-7-11-18(27-2)12-8-16)23-24(21(25)22-19)13-14-3-4-14/h5-12,14H,3-4,13H2,1-2H3
InChIKey
DMEHEIWCWDNUBJ-UHFFFAOYSA-N
Compound name
2-(cyclopropylmethyl)-5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

34
Patents

363.1583 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.16558 195.3
[M+Na]+ 386.14752 206.1
[M-H]- 362.15102 204.5
[M+NH4]+ 381.19212 199.0
[M+K]+ 402.12146 199.1
[M+H-H2O]+ 346.15556 183.4
[M+HCOO]- 408.15650 215.6
[M+CH3COO]- 422.17215 204.7
[M+Na-2H]- 384.13297 197.6
[M]+ 363.15775 201.1
[M]- 363.15885 201.1
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