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 141.4
[M+Na]+ 293.91949 156.2
[M-H]- 269.92299 147.5
[M+NH4]+ 288.96409 163.5
[M+K]+ 309.89343 144.2
[M+H-H2O]+ 253.92753 142.6
[M+HCOO]- 315.92847 157.9
[M+CH3COO]- 329.94412 188.7
[M+Na-2H]- 291.90494 147.1
[M]+ 270.92972 164.3
[M]- 270.93082 164.3
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.