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]+ 238.98146 141.1
[M+Na]+ 260.96340 154.8
[M-H]- 236.96690 149.2
[M+NH4]+ 256.00800 160.7
[M+K]+ 276.93734 145.2
[M+H-H2O]+ 220.97144 140.4
[M+HCOO]- 282.97238 162.4
[M+CH3COO]- 296.98803 157.2
[M+Na-2H]- 258.94885 149.4
[M]+ 237.97363 161.7
[M]- 237.97473 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