CID 15662279

136663-54-2

Structural Information

Molecular Formula
C9H8BrNO
SMILES
CC1=NC2=C(O1)C=CC(=C2)CBr
InChI
InChI=1S/C9H8BrNO/c1-6-11-8-4-7(5-10)2-3-9(8)12-6/h2-4H,5H2,1H3
InChIKey
DMBRFAIDBVGHQM-UHFFFAOYSA-N
Compound name
5-(bromomethyl)-2-methyl-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

224.97893 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.986206 139.0
[M+Na]+ 247.968148 153.9
[M-H]- 223.971654 146.6
[M+NH4]+ 243.012753 161.9
[M+K]+ 263.942088 144.2
[M+H-H2O]+ 207.976190 139.7
[M+HCOO]- 269.977131 161.4
[M+CH3COO]- 283.992781 156.0
[M+Na-2H]- 245.953596 148.9
[M]+ 224.97838142 161.7
[M]- 224.97947858 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

No literature data available for this compound.

Patent stripe

patents stripe