CID 5323963

3-bromo-5-isopropyl-1,2,4-oxadiazole

Structural Information

Molecular Formula
C5H7BrN2O
SMILES
CC(C)C1=NC(=NO1)Br
InChI
InChI=1S/C5H7BrN2O/c1-3(2)4-7-5(6)8-9-4/h3H,1-2H3
InChIKey
WIDCHCHGUKABLQ-UHFFFAOYSA-N
Compound name
3-bromo-5-propan-2-yl-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

189.97418 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.98146 130.4
[M+Na]+ 212.96340 143.5
[M-H]- 188.96690 135.3
[M+NH4]+ 208.00800 151.9
[M+K]+ 228.93734 135.4
[M+H-H2O]+ 172.97144 130.2
[M+HCOO]- 234.97238 150.5
[M+CH3COO]- 248.98803 179.5
[M+Na-2H]- 210.94885 138.3
[M]+ 189.97363 150.9
[M]- 189.97473 150.9
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