CID 51063955

944903-23-5

Structural Information

Molecular Formula
C8H5BrClNO
SMILES
C1=CC2=C(C=C1Br)OC(=N2)CCl
InChI
InChI=1S/C8H5BrClNO/c9-5-1-2-6-7(3-5)12-8(4-10)11-6/h1-3H,4H2
InChIKey
RLVYPVDIOCNSDL-UHFFFAOYSA-N
Compound name
6-bromo-2-(chloromethyl)-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

244.9243 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.931576 140.2
[M+Na]+ 267.913518 156.4
[M-H]- 243.917024 147.6
[M+NH4]+ 262.958123 163.1
[M+K]+ 283.887458 145.0
[M+H-H2O]+ 227.921560 141.4
[M+HCOO]- 289.922501 158.3
[M+CH3COO]- 303.938151 157.2
[M+Na-2H]- 265.898966 150.2
[M]+ 244.92375142 164.3
[M]- 244.92484858 164.3
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