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 142.6
[M+Na]+ 251.99012 153.7
[M-H]- 227.99362 143.1
[M+NH4]+ 247.03472 162.3
[M+K]+ 267.96406 149.8
[M+H-H2O]+ 211.99816 135.9
[M+HCOO]- 273.99910 157.4
[M+CH3COO]- 288.01475 183.2
[M+Na-2H]- 249.97557 146.8
[M]+ 229.00035 144.0
[M]- 229.00145 144.0
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.