CID 384437

Nsc674215

Structural Information

Molecular Formula
C12H8BrNO2S
SMILES
COC1=CC(=CC2=C1OC(=N2)C3=CC=CS3)Br
InChI
InChI=1S/C12H8BrNO2S/c1-15-9-6-7(13)5-8-11(9)16-12(14-8)10-3-2-4-17-10/h2-6H,1H3
InChIKey
DUHIRPOEHIKLDN-UHFFFAOYSA-N
Compound name
5-bromo-7-methoxy-2-thiophen-2-yl-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.94592 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.95320 154.1
[M+Na]+ 331.93514 170.8
[M-H]- 307.93864 165.9
[M+NH4]+ 326.97974 176.4
[M+K]+ 347.90908 160.9
[M+H-H2O]+ 291.94318 155.9
[M+HCOO]- 353.94412 173.8
[M+CH3COO]- 367.95977 171.2
[M+Na-2H]- 329.92059 159.1
[M]+ 308.94537 180.5
[M]- 308.94647 180.5
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.