CID 3069214

St 938

Structural Information

Molecular Formula
C20H20ClN3O3
SMILES
COC1=CC=C(C=C1)C2=NC(=O)N(N=C2C3=CC=C(C=C3)OC)CCCCl
InChI
InChI=1S/C20H20ClN3O3/c1-26-16-8-4-14(5-9-16)18-19(15-6-10-17(27-2)11-7-15)23-24(13-3-12-21)20(25)22-18/h4-11H,3,12-13H2,1-2H3
InChIKey
XVGWBUOHKXCVTA-UHFFFAOYSA-N
Compound name
2-(3-chloropropyl)-5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.11932 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.12660 190.6
[M+Na]+ 408.10854 200.9
[M-H]- 384.11204 196.5
[M+NH4]+ 403.15314 198.9
[M+K]+ 424.08248 194.0
[M+H-H2O]+ 368.11658 178.7
[M+HCOO]- 430.11752 205.8
[M+CH3COO]- 444.13317 218.7
[M+Na-2H]- 406.09399 193.7
[M]+ 385.11877 197.8
[M]- 385.11987 197.8
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.