CID 24229497

5-[3-(bromomethyl)phenyl]-3-methyl-1,2,4-oxadiazole

Structural Information

Molecular Formula
C10H9BrN2O
SMILES
CC1=NOC(=N1)C2=CC=CC(=C2)CBr
InChI
InChI=1S/C10H9BrN2O/c1-7-12-10(14-13-7)9-4-2-3-8(5-9)6-11/h2-5H,6H2,1H3
InChIKey
WKTARCMEMVHRLR-UHFFFAOYSA-N
Compound name
5-[3-(bromomethyl)phenyl]-3-methyl-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

251.98982 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.99710 145.8
[M+Na]+ 274.97904 159.1
[M-H]- 250.98254 153.7
[M+NH4]+ 270.02364 164.9
[M+K]+ 290.95298 149.3
[M+H-H2O]+ 234.98708 144.9
[M+HCOO]- 296.98802 166.7
[M+CH3COO]- 311.00367 161.4
[M+Na-2H]- 272.96449 153.6
[M]+ 251.98927 166.7
[M]- 251.99037 166.7
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