CID 83903728

2-(5-bromo-2,1-benzothiazol-3-yl)acetic acid

Structural Information

Molecular Formula
C9H6BrNO2S
SMILES
C1=CC2=NSC(=C2C=C1Br)CC(=O)O
InChI
InChI=1S/C9H6BrNO2S/c10-5-1-2-7-6(3-5)8(14-11-7)4-9(12)13/h1-3H,4H2,(H,12,13)
InChIKey
RYYXLSJDMFRNTP-UHFFFAOYSA-N
Compound name
2-(5-bromo-2,1-benzothiazol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.93027 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.93755 140.2
[M+Na]+ 293.91949 143.6
[M+NH4]+ 288.96409 145.3
[M+K]+ 309.89343 144.1
[M-H]- 269.92299 140.0
[M+Na-2H]- 291.90494 143.0
[M]+ 270.92972 139.8
[M]- 270.93082 139.8
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

No patent data available for this compound.