CID 71758128

2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid

Structural Information

Molecular Formula
C9H5F2NO2S
SMILES
C1=CC=C2C(=C1)N=C(S2)C(C(=O)O)(F)F
InChI
InChI=1S/C9H5F2NO2S/c10-9(11,8(13)14)7-12-5-3-1-2-4-6(5)15-7/h1-4H,(H,13,14)
InChIKey
DGJHHJIQYJOCRB-UHFFFAOYSA-N
Compound name
2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.0009 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.00818 145.5
[M+Na]+ 251.99012 155.4
[M+NH4]+ 247.03472 152.2
[M+K]+ 267.96406 150.7
[M-H]- 227.99362 142.9
[M+Na-2H]- 249.97557 149.4
[M]+ 229.00035 146.4
[M]- 229.00145 146.4
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.