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]+ 320.07964 168.4
[M+Na]+ 342.06158 178.7
[M-H]- 318.06508 177.1
[M+NH4]+ 337.10618 181.4
[M+K]+ 358.03552 177.0
[M+H-H2O]+ 302.06962 159.6
[M+HCOO]- 364.07056 181.1
[M+CH3COO]- 378.08621 180.2
[M+Na-2H]- 340.04703 172.7
[M]+ 319.07181 173.2
[M]- 319.07291 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.