CID 52987925

1239489-82-7

Structural Information

Molecular Formula
C8H6BrNO
SMILES
CC1=NC2=C(O1)C(=CC=C2)Br
InChI
InChI=1S/C8H6BrNO/c1-5-10-7-4-2-3-6(9)8(7)11-5/h2-4H,1H3
InChIKey
BKDLGCJXIKUIRB-UHFFFAOYSA-N
Compound name
7-bromo-2-methyl-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

210.96329 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.970566 134.2
[M+Na]+ 233.952508 149.4
[M-H]- 209.956014 141.9
[M+NH4]+ 228.997113 157.6
[M+K]+ 249.926448 140.0
[M+H-H2O]+ 193.960550 135.0
[M+HCOO]- 255.961491 156.9
[M+CH3COO]- 269.977141 151.6
[M+Na-2H]- 231.937956 144.7
[M]+ 210.96274142 156.6
[M]- 210.96383858 156.6
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