CID 12657265

24316-84-5

Structural Information

Molecular Formula
C7H4BrNOS
SMILES
C1=CC2=C(C=C1Br)OC(=S)N2
InChI
InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H,9,11)
InChIKey
LKVJXYIGFOTPGN-UHFFFAOYSA-N
Compound name
6-bromo-3H-1,3-benzoxazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

228.9197 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.926976 129.0
[M+Na]+ 251.908918 145.5
[M-H]- 227.912424 136.1
[M+NH4]+ 246.953523 152.0
[M+K]+ 267.882858 134.0
[M+H-H2O]+ 211.916960 131.0
[M+HCOO]- 273.917901 146.4
[M+CH3COO]- 287.933551 146.2
[M+Na-2H]- 249.894366 137.3
[M]+ 228.91915142 151.1
[M]- 228.92024858 151.1
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