CID 706722

244006-15-3

Structural Information

Molecular Formula
C8H6F3NO2S
SMILES
C1=CC(=NC=C1C(F)(F)F)SCC(=O)O
InChI
InChI=1S/C8H6F3NO2S/c9-8(10,11)5-1-2-6(12-3-5)15-4-7(13)14/h1-3H,4H2,(H,13,14)
InChIKey
HLRZBKKLNAKHDT-UHFFFAOYSA-N
Compound name
2-[5-(trifluoromethyl)pyridin-2-yl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

237.00714 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.01442 143.4
[M+Na]+ 259.99636 152.2
[M-H]- 235.99986 140.7
[M+NH4]+ 255.04096 159.6
[M+K]+ 275.97030 148.4
[M+H-H2O]+ 220.00440 134.8
[M+HCOO]- 282.00534 155.1
[M+CH3COO]- 296.02099 185.1
[M+Na-2H]- 257.98181 145.6
[M]+ 237.00659 141.6
[M]- 237.00769 141.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe