CID 50998861

2-(6-chloro-4-(trifluoromethyl)pyridin-2-ylsulfanyl)acetic acid

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 146.1
[M+Na]+ 293.95739 156.3
[M-H]- 269.96089 143.8
[M+NH4]+ 289.00199 162.1
[M+K]+ 309.93133 150.9
[M+H-H2O]+ 253.96543 138.7
[M+HCOO]- 315.96637 153.3
[M+CH3COO]- 329.98202 190.1
[M+Na-2H]- 291.94284 147.5
[M]+ 270.96762 146.6
[M]- 270.96872 146.6
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.