CID 3499189

3-bromomethylbenzisoxazole

Structural Information

Molecular Formula
C8H6BrNO
SMILES
C1=CC=C2C(=C1)C(=NO2)CBr
InChI
InChI=1S/C8H6BrNO/c9-5-7-6-3-1-2-4-8(6)11-10-7/h1-4H,5H2
InChIKey
MAIKTETULSZRED-UHFFFAOYSA-N
Compound name
3-(bromomethyl)-1,2-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

172
Patents

210.96329 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.970566 134.5
[M+Na]+ 233.952508 148.8
[M-H]- 209.956014 141.8
[M+NH4]+ 228.997113 157.5
[M+K]+ 249.926448 139.4
[M+H-H2O]+ 193.960550 135.1
[M+HCOO]- 255.961491 157.1
[M+CH3COO]- 269.977141 151.5
[M+Na-2H]- 231.937956 145.6
[M]+ 210.96274142 156.5
[M]- 210.96383858 156.5
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