CID 3062589

98519-07-4

Structural Information

Molecular Formula
C15H14ClN3O3
SMILES
C1COC(OC1)(CN2C=NC=N2)C3=CC4=C(O3)C=CC(=C4)Cl
InChI
InChI=1S/C15H14ClN3O3/c16-12-2-3-13-11(6-12)7-14(22-13)15(20-4-1-5-21-15)8-19-10-17-9-18-19/h2-3,6-7,9-10H,1,4-5,8H2
InChIKey
HPZDVUSOTYHGHH-UHFFFAOYSA-N
Compound name
1-[[2-(5-chloro-1-benzofuran-2-yl)-1,3-dioxan-2-yl]methyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.07236 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.079636 168.4
[M+Na]+ 342.061578 178.7
[M-H]- 318.065084 177.1
[M+NH4]+ 337.106183 181.4
[M+K]+ 358.035518 177.0
[M+H-H2O]+ 302.069620 159.6
[M+HCOO]- 364.070561 181.1
[M+CH3COO]- 378.086211 180.2
[M+Na-2H]- 340.047026 172.7
[M]+ 319.07181142 173.2
[M]- 319.07290858 173.2
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.