CID 28063507

938458-97-0

Structural Information

Molecular Formula
C9H8BrNO2
SMILES
COCC1=NC2=C(O1)C=CC(=C2)Br
InChI
InChI=1S/C9H8BrNO2/c1-12-5-9-11-7-4-6(10)2-3-8(7)13-9/h2-4H,5H2,1H3
InChIKey
LMBMCMJRMKBCEZ-UHFFFAOYSA-N
Compound name
5-bromo-2-(methoxymethyl)-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

240.97385 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.981126 141.8
[M+Na]+ 263.963068 156.4
[M-H]- 239.966574 149.2
[M+NH4]+ 259.007673 163.9
[M+K]+ 279.937008 147.2
[M+H-H2O]+ 223.971110 142.1
[M+HCOO]- 285.972051 164.2
[M+CH3COO]- 299.987701 187.6
[M+Na-2H]- 261.948516 151.6
[M]+ 240.97330142 165.8
[M]- 240.97439858 165.8
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