CID 4962558

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

Structural Information

Molecular Formula
C11H11ClN2O3
SMILES
COC1=CC(=C(C=C1)C2=NOC(=N2)CCl)OC
InChI
InChI=1S/C11H11ClN2O3/c1-15-7-3-4-8(9(5-7)16-2)11-13-10(6-12)17-14-11/h3-5H,6H2,1-2H3
InChIKey
PAIAKDQUXNBITM-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.04582 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.053096 152.0
[M+Na]+ 277.035038 163.2
[M-H]- 253.038544 157.4
[M+NH4]+ 272.079643 168.0
[M+K]+ 293.008978 160.7
[M+H-H2O]+ 237.043080 144.4
[M+HCOO]- 299.044021 170.4
[M+CH3COO]- 313.059671 191.6
[M+Na-2H]- 275.020486 157.0
[M]+ 254.04527142 159.7
[M]- 254.04636858 159.7
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.