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

31
Patents

228.9197 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.92698 129.0
[M+Na]+ 251.90892 145.5
[M-H]- 227.91242 136.1
[M+NH4]+ 246.95352 152.0
[M+K]+ 267.88286 134.0
[M+H-H2O]+ 211.91696 131.0
[M+HCOO]- 273.91790 146.4
[M+CH3COO]- 287.93355 146.2
[M+Na-2H]- 249.89437 137.3
[M]+ 228.91915 151.1
[M]- 228.92025 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