CID 70542744

5-bromo-6-methoxy-1,3-benzothiazole

Structural Information

Molecular Formula
C8H6BrNOS
SMILES
COC1=C(C=C2C(=C1)SC=N2)Br
InChI
InChI=1S/C8H6BrNOS/c1-11-7-3-8-6(2-5(7)9)10-4-12-8/h2-4H,1H3
InChIKey
JICXZAPYFJXEJR-UHFFFAOYSA-N
Compound name
5-bromo-6-methoxy-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

242.93535 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.942626 133.5
[M+Na]+ 265.924568 149.7
[M-H]- 241.928074 141.2
[M+NH4]+ 260.969173 157.8
[M+K]+ 281.898508 138.6
[M+H-H2O]+ 225.932610 134.9
[M+HCOO]- 287.933551 152.6
[M+CH3COO]- 301.949201 150.9
[M+Na-2H]- 263.910016 141.1
[M]+ 242.93480142 157.8
[M]- 242.93589858 157.8
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