CID 54772378

3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazole

Structural Information

Molecular Formula
C9H7BrN2O
SMILES
CC1=C(C=C(C=C1)C2=NOC=N2)Br
InChI
InChI=1S/C9H7BrN2O/c1-6-2-3-7(4-8(6)10)9-11-5-13-12-9/h2-5H,1H3
InChIKey
NDUMAESVXYXAKT-UHFFFAOYSA-N
Compound name
3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

237.97418 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.981456 141.1
[M+Na]+ 260.963398 154.8
[M-H]- 236.966904 149.2
[M+NH4]+ 256.008003 160.7
[M+K]+ 276.937338 145.2
[M+H-H2O]+ 220.971440 140.4
[M+HCOO]- 282.972381 162.4
[M+CH3COO]- 296.988031 157.2
[M+Na-2H]- 258.948846 149.4
[M]+ 237.97363142 161.7
[M]- 237.97472858 161.7
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

patents stripe