CID 3062614

98519-41-6

Structural Information

Molecular Formula
C18H19Cl2N3O4
SMILES
CC(C)OC[C@H]1CO[C@@](O1)(CN2C=NC=N2)C3=CC4=CC(=CC(=C4O3)Cl)Cl
InChI
InChI=1S/C18H19Cl2N3O4/c1-11(2)24-6-14-7-25-18(27-14,8-23-10-21-9-22-23)16-4-12-3-13(19)5-15(20)17(12)26-16/h3-5,9-11,14H,6-8H2,1-2H3/t14-,18+/m0/s1
InChIKey
PFQLAQNAMIUSTM-KBXCAEBGSA-N
Compound name
1-[[(2R,4S)-2-(5,7-dichloro-1-benzofuran-2-yl)-4-(propan-2-yloxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.07526 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.08254 192.1
[M+Na]+ 434.06448 202.8
[M-H]- 410.06798 201.1
[M+NH4]+ 429.10908 204.1
[M+K]+ 450.03842 201.0
[M+H-H2O]+ 394.07252 185.0
[M+HCOO]- 456.07346 199.8
[M+CH3COO]- 470.08911 202.7
[M+Na-2H]- 432.04993 190.0
[M]+ 411.07471 202.6
[M]- 411.07581 202.6
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.