CID 71628765

[4-(3-chloro-5-trifluoromethyl-pyridin-2-yl)-pyrimidin-2-ylsulfanyl]-acetic acid

Structural Information

Molecular Formula
C12H7ClF3N3O2S
SMILES
C1=CN=C(N=C1C2=C(C=C(C=N2)C(F)(F)F)Cl)SCC(=O)O
InChI
InChI=1S/C12H7ClF3N3O2S/c13-7-3-6(12(14,15)16)4-18-10(7)8-1-2-17-11(19-8)22-5-9(20)21/h1-4H,5H2,(H,20,21)
InChIKey
WHGUUPFVKIZVRF-UHFFFAOYSA-N
Compound name
2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]pyrimidin-2-yl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.98996 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.99724 170.7
[M+Na]+ 371.97918 181.1
[M+NH4]+ 367.02378 174.6
[M+K]+ 387.95312 174.7
[M-H]- 347.98268 167.4
[M+Na-2H]- 369.96463 175.2
[M]+ 348.98941 171.6
[M]- 348.99051 171.6
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.