CID 2773910

2-(3-chloro-5-(trifluoromethyl)-2-pyridylthio)pyridine-3-carboxylic acid

Structural Information

Molecular Formula
C12H6ClF3N2O2S
SMILES
C1=CC(=C(N=C1)SC2=C(C=C(C=N2)C(F)(F)F)Cl)C(=O)O
InChI
InChI=1S/C12H6ClF3N2O2S/c13-8-4-6(12(14,15)16)5-18-10(8)21-9-7(11(19)20)2-1-3-17-9/h1-5H,(H,19,20)
InChIKey
VLGROHDCHOAOOQ-UHFFFAOYSA-N
Compound name
2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanylpyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

333.97906 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.98634 163.2
[M+Na]+ 356.96828 174.2
[M-H]- 332.97178 163.0
[M+NH4]+ 352.01288 175.2
[M+K]+ 372.94222 167.1
[M+H-H2O]+ 316.97632 153.7
[M+HCOO]- 378.97726 169.4
[M+CH3COO]- 392.99291 201.6
[M+Na-2H]- 354.95373 164.7
[M]+ 333.97851 164.0
[M]- 333.97961 164.0
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