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]+ 222.95017 134.5
[M+Na]+ 244.93211 151.4
[M-H]- 220.93561 139.4
[M+NH4]+ 239.97671 154.7
[M+K]+ 260.90605 140.1
[M+H-H2O]+ 204.94015 127.6
[M+HCOO]- 266.94109 155.5
[M+CH3COO]- 280.95674 149.6
[M+Na-2H]- 242.91756 144.1
[M]+ 221.94234 149.5
[M]- 221.94344 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.