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)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 167.4
[M+Na]+ 371.97918 178.2
[M-H]- 347.98268 165.7
[M+NH4]+ 367.02378 177.3
[M+K]+ 387.95312 170.9
[M+H-H2O]+ 331.98722 157.0
[M+HCOO]- 393.98816 172.1
[M+CH3COO]- 408.00381 204.4
[M+Na-2H]- 369.96463 168.9
[M]+ 348.98941 168.4
[M]- 348.99051 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.