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]+ 294.02364 158.7
[M+Na]+ 316.00558 169.7
[M-H]- 292.00908 166.7
[M+NH4]+ 311.05018 175.3
[M+K]+ 331.97952 159.4
[M+H-H2O]+ 276.01362 157.2
[M+HCOO]- 338.01456 175.8
[M+CH3COO]- 352.03021 172.1
[M+Na-2H]- 313.99103 162.1
[M]+ 293.01581 174.8
[M]- 293.01691 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.