CID 26966989

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

Structural Information

Molecular Formula
C9H7BrN2O
SMILES
CC1=NN=C(O1)C2=CC(=CC=C2)Br
InChI
InChI=1S/C9H7BrN2O/c1-6-11-12-9(13-6)7-3-2-4-8(10)5-7/h2-5H,1H3
InChIKey
KFORTEWAPHTQIB-UHFFFAOYSA-N
Compound name
2-(3-bromophenyl)-5-methyl-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

237.97418 Da
Monoisotopic Mass

2.5
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

literature stripe

Patent stripe

patents stripe