CID 3009091

1-[2-(1,3-benzodioxol-5-ylmethoxy)-2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazole

Structural Information

Molecular Formula
C18H15Cl2N3O3
SMILES
C1OC2=C(O1)C=C(C=C2)COC(CN3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C18H15Cl2N3O3/c19-13-2-3-14(15(20)6-13)18(7-23-10-21-9-22-23)24-8-12-1-4-16-17(5-12)26-11-25-16/h1-6,9-10,18H,7-8,11H2
InChIKey
ZAOHMYUNAADGQB-UHFFFAOYSA-N
Compound name
1-[2-(1,3-benzodioxol-5-ylmethoxy)-2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.04904 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.05632 188.4
[M+Na]+ 414.03826 197.7
[M-H]- 390.04176 195.6
[M+NH4]+ 409.08286 198.3
[M+K]+ 430.01220 193.8
[M+H-H2O]+ 374.04630 178.7
[M+HCOO]- 436.04724 196.0
[M+CH3COO]- 450.06289 198.1
[M+Na-2H]- 412.02371 188.2
[M]+ 391.04849 195.6
[M]- 391.04959 195.6
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.