CID 61700850

3-(2-bromophenyl)-5-(pyrrolidin-2-yl)-1,2,4-oxadiazole

Structural Information

Molecular Formula
C12H12BrN3O
SMILES
C1CC(NC1)C2=NC(=NO2)C3=CC=CC=C3Br
InChI
InChI=1S/C12H12BrN3O/c13-9-5-2-1-4-8(9)11-15-12(17-16-11)10-6-3-7-14-10/h1-2,4-5,10,14H,3,6-7H2
InChIKey
CWQGBRIQRGZEKN-UHFFFAOYSA-N
Compound name
3-(2-bromophenyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.01636 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.023636 158.7
[M+Na]+ 316.005578 169.7
[M-H]- 292.009084 166.7
[M+NH4]+ 311.050183 175.3
[M+K]+ 331.979518 159.4
[M+H-H2O]+ 276.013620 157.2
[M+HCOO]- 338.014561 175.8
[M+CH3COO]- 352.030211 172.1
[M+Na-2H]- 313.991026 162.1
[M]+ 293.01581142 174.8
[M]- 293.01690858 174.8
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.