CID 3062611

98519-37-0

Structural Information

Molecular Formula
C21H27N3O3
SMILES
CCCCC1(COC(OC1)(CN2C=NC=N2)C3=CC4=CC=CC=C4O3)CC
InChI
InChI=1S/C21H27N3O3/c1-3-5-10-20(4-2)13-25-21(26-14-20,12-24-16-22-15-23-24)19-11-17-8-6-7-9-18(17)27-19/h6-9,11,15-16H,3-5,10,12-14H2,1-2H3
InChIKey
ZIBLQCIVFVPAHQ-UHFFFAOYSA-N
Compound name
1-[[2-(1-benzofuran-2-yl)-5-butyl-5-ethyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

369.20523 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.212506 185.6
[M+Na]+ 392.194448 193.6
[M-H]- 368.197954 194.0
[M+NH4]+ 387.239053 197.8
[M+K]+ 408.168388 192.5
[M+H-H2O]+ 352.202490 176.0
[M+HCOO]- 414.203431 201.1
[M+CH3COO]- 428.219081 195.9
[M+Na-2H]- 390.179896 188.7
[M]+ 369.20468142 190.8
[M]- 369.20577858 190.8
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

patents stripe