CID 4962842

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

Structural Information

Molecular Formula
C9H6BrClN2O
SMILES
C1=CC(=CC(=C1)Br)C2=NOC(=N2)CCl
InChI
InChI=1S/C9H6BrClN2O/c10-7-3-1-2-6(4-7)9-12-8(5-11)14-13-9/h1-4H,5H2
InChIKey
KCMRCFPJJKBQEF-UHFFFAOYSA-N
Compound name
3-(3-bromophenyl)-5-(chloromethyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.9352 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.94248 146.7
[M+Na]+ 294.92442 161.3
[M-H]- 270.92792 154.5
[M+NH4]+ 289.96902 165.9
[M+K]+ 310.89836 149.9
[M+H-H2O]+ 254.93246 146.2
[M+HCOO]- 316.93340 163.4
[M+CH3COO]- 330.94905 162.4
[M+Na-2H]- 292.90987 154.6
[M]+ 271.93465 169.1
[M]- 271.93575 169.1
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.