CID 71758566

Sodium 2-(1,3-benzothiazol-2-yl)-2-fluoroacetate

Structural Information

Molecular Formula
C9H6FNO2S
SMILES
C1=CC=C2C(=C1)N=C(S2)C(C(=O)O)F
InChI
InChI=1S/C9H6FNO2S/c10-7(9(12)13)8-11-5-3-1-2-4-6(5)14-8/h1-4,7H,(H,12,13)
InChIKey
RJHUYRWBNQVJEG-UHFFFAOYSA-N
Compound name
2-(1,3-benzothiazol-2-yl)-2-fluoroacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

211.01033 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.01761 139.3
[M+Na]+ 233.99955 149.7
[M-H]- 210.00305 141.0
[M+NH4]+ 229.04415 159.7
[M+K]+ 249.97349 146.3
[M+H-H2O]+ 194.00759 133.1
[M+HCOO]- 256.00853 155.7
[M+CH3COO]- 270.02418 181.0
[M+Na-2H]- 231.98500 142.2
[M]+ 211.00978 141.7
[M]- 211.01088 141.7
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