CID 53407762

1187933-05-6

Structural Information

Molecular Formula
C6H6BrNO
SMILES
C1CC1C2=CC(=NO2)Br
InChI
InChI=1S/C6H6BrNO/c7-6-3-5(9-8-6)4-1-2-4/h3-4H,1-2H2
InChIKey
IMMQVQUMVWCNKN-UHFFFAOYSA-N
Compound name
3-bromo-5-cyclopropyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

186.96329 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.97057 132.8
[M+Na]+ 209.95251 147.7
[M-H]- 185.95601 142.7
[M+NH4]+ 204.99711 151.1
[M+K]+ 225.92645 138.3
[M+H-H2O]+ 169.96055 132.4
[M+HCOO]- 231.96149 155.0
[M+CH3COO]- 245.97714 149.3
[M+Na-2H]- 207.93796 141.5
[M]+ 186.96274 153.9
[M]- 186.96384 153.9
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