CID 21749504

5-bromobenzoxazole

Structural Information

Molecular Formula
C7H4BrNO
SMILES
C1=CC2=C(C=C1Br)N=CO2
InChI
InChI=1S/C7H4BrNO/c8-5-1-2-7-6(3-5)9-4-10-7/h1-4H
InChIKey
PGOGTWDYLFKOHI-UHFFFAOYSA-N
Compound name
5-bromo-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

874
Patents

196.94763 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.95491 129.6
[M+Na]+ 219.93685 144.4
[M-H]- 195.94035 137.1
[M+NH4]+ 214.98145 153.2
[M+K]+ 235.91079 135.3
[M+H-H2O]+ 179.94489 130.5
[M+HCOO]- 241.94583 152.6
[M+CH3COO]- 255.96148 147.1
[M+Na-2H]- 217.92230 141.3
[M]+ 196.94708 151.3
[M]- 196.94818 151.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe