CID 4606397

5-(chloromethyl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole

Structural Information

Molecular Formula
C12H13ClN2O4
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NOC(=N2)CCl
InChI
InChI=1S/C12H13ClN2O4/c1-16-8-4-7(5-9(17-2)11(8)18-3)12-14-10(6-13)19-15-12/h4-5H,6H2,1-3H3
InChIKey
XAMYNUKAAHNQJK-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.0564 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.06368 159.1
[M+Na]+ 307.04562 170.5
[M-H]- 283.04912 164.8
[M+NH4]+ 302.09022 174.1
[M+K]+ 323.01956 168.5
[M+H-H2O]+ 267.05366 151.4
[M+HCOO]- 329.05460 177.4
[M+CH3COO]- 343.07025 197.9
[M+Na-2H]- 305.03107 163.0
[M]+ 284.05585 169.0
[M]- 284.05695 169.0
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.