CID 82662235

1541948-94-0

Structural Information

Molecular Formula
C8H3BrN2O
SMILES
C1=CC2=C(C=C1Br)N=C(O2)C#N
InChI
InChI=1S/C8H3BrN2O/c9-5-1-2-7-6(3-5)11-8(4-10)12-7/h1-3H
InChIKey
WTANBQWLQYOULE-UHFFFAOYSA-N
Compound name
5-bromo-1,3-benzoxazole-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.94289 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.950166 134.5
[M+Na]+ 244.932108 151.4
[M-H]- 220.935614 139.4
[M+NH4]+ 239.976713 154.7
[M+K]+ 260.906048 140.1
[M+H-H2O]+ 204.940150 127.6
[M+HCOO]- 266.941091 155.5
[M+CH3COO]- 280.956741 149.6
[M+Na-2H]- 242.917556 144.1
[M]+ 221.94234142 149.5
[M]- 221.94343858 149.5
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

No patent data available for this compound.