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]+ 241.98113 141.8
[M+Na]+ 263.96307 156.4
[M-H]- 239.96657 149.2
[M+NH4]+ 259.00767 163.9
[M+K]+ 279.93701 147.2
[M+H-H2O]+ 223.97111 142.1
[M+HCOO]- 285.97205 164.2
[M+CH3COO]- 299.98770 187.6
[M+Na-2H]- 261.94852 151.6
[M]+ 240.97330 165.8
[M]- 240.97440 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