CID 50998857

1053656-35-1

Structural Information

Molecular Formula
C9H7ClF3NO2S
SMILES
COC(=O)CSC1=NC(=CC(=C1)C(F)(F)F)Cl
InChI
InChI=1S/C9H7ClF3NO2S/c1-16-8(15)4-17-7-3-5(9(11,12)13)2-6(10)14-7/h2-3H,4H2,1H3
InChIKey
WNESOBJZQALPFO-UHFFFAOYSA-N
Compound name
methyl 2-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.98383 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.99111 150.8
[M+Na]+ 307.97305 161.2
[M-H]- 283.97655 149.9
[M+NH4]+ 303.01765 167.1
[M+K]+ 323.94699 156.4
[M+H-H2O]+ 267.98109 142.9
[M+HCOO]- 329.98203 159.3
[M+CH3COO]- 343.99768 194.9
[M+Na-2H]- 305.95850 152.1
[M]+ 284.98328 153.5
[M]- 284.98438 153.5
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.