CID 71292391

5-bromo-7-chloro-2-methyl-1,3-benzoxazole

Structural Information

Molecular Formula
C8H5BrClNO
SMILES
CC1=NC2=C(O1)C(=CC(=C2)Br)Cl
InChI
InChI=1S/C8H5BrClNO/c1-4-11-7-3-5(9)2-6(10)8(7)12-4/h2-3H,1H3
InChIKey
VCZVBVOJGPFUNJ-UHFFFAOYSA-N
Compound name
5-bromo-7-chloro-2-methyl-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

244.9243 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.93158 140.0
[M+Na]+ 267.91352 157.0
[M-H]- 243.91702 147.7
[M+NH4]+ 262.95812 163.1
[M+K]+ 283.88746 145.6
[M+H-H2O]+ 227.92156 141.4
[M+HCOO]- 289.92250 158.0
[M+CH3COO]- 303.93815 157.2
[M+Na-2H]- 265.89897 149.3
[M]+ 244.92375 164.4
[M]- 244.92485 164.4
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