CID 71628765

1311278-94-0

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)-2-pyridinyl]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]+ 349.997236 167.4
[M+Na]+ 371.979178 178.2
[M-H]- 347.982684 165.7
[M+NH4]+ 367.023783 177.3
[M+K]+ 387.953118 170.9
[M+H-H2O]+ 331.987220 157.0
[M+HCOO]- 393.988161 172.1
[M+CH3COO]- 408.003811 204.4
[M+Na-2H]- 369.964626 168.9
[M]+ 348.98941142 168.4
[M]- 348.99050858 168.4
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.