CID 12411330

66033-76-9

Structural Information

Molecular Formula
C8H6BrNO
SMILES
CC1=NOC2=C1C=C(C=C2)Br
InChI
InChI=1S/C8H6BrNO/c1-5-7-4-6(9)2-3-8(7)11-10-5/h2-4H,1H3
InChIKey
ITZVIXFFWVROPH-UHFFFAOYSA-N
Compound name
5-bromo-3-methyl-1,2-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

210.96329 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.97057 134.2
[M+Na]+ 233.95251 149.4
[M-H]- 209.95601 141.9
[M+NH4]+ 228.99711 157.6
[M+K]+ 249.92645 140.0
[M+H-H2O]+ 193.96055 135.0
[M+HCOO]- 255.96149 156.9
[M+CH3COO]- 269.97714 151.6
[M+Na-2H]- 231.93796 144.7
[M]+ 210.96274 156.6
[M]- 210.96384 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