CID 50998861

1053656-44-2

Structural Information

Molecular Formula
C8H5ClF3NO2S
SMILES
C1=C(C=C(N=C1SCC(=O)O)Cl)C(F)(F)F
InChI
InChI=1S/C8H5ClF3NO2S/c9-5-1-4(8(10,11)12)2-6(13-5)16-3-7(14)15/h1-2H,3H2,(H,14,15)
InChIKey
PQZNOFRSZMJZHD-UHFFFAOYSA-N
Compound name
2-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.96817 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.97545 153.6
[M+Na]+ 293.95739 162.3
[M+NH4]+ 289.00199 158.4
[M+K]+ 309.93133 156.3
[M-H]- 269.96089 149.1
[M+Na-2H]- 291.94284 156.1
[M]+ 270.96762 153.9
[M]- 270.96872 153.9
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.