CID 67970958

6-bromo-2,4-dimethyl-1,3-benzoxazole

Structural Information

Molecular Formula
C9H8BrNO
SMILES
CC1=CC(=CC2=C1N=C(O2)C)Br
InChI
InChI=1S/C9H8BrNO/c1-5-3-7(10)4-8-9(5)11-6(2)12-8/h3-4H,1-2H3
InChIKey
NOPPHJCLGMUNCD-UHFFFAOYSA-N
Compound name
6-bromo-2,4-dimethyl-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

224.97893 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.98621 138.7
[M+Na]+ 247.96815 154.4
[M-H]- 223.97165 146.6
[M+NH4]+ 243.01275 161.8
[M+K]+ 263.94209 144.6
[M+H-H2O]+ 207.97619 139.5
[M+HCOO]- 269.97713 161.0
[M+CH3COO]- 283.99278 155.9
[M+Na-2H]- 245.95360 147.9
[M]+ 224.97838 161.7
[M]- 224.97948 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