CID 3065174

107072-32-2

Structural Information

Molecular Formula
C19H13F3N2O2S
SMILES
C1=CC=C(C=C1)C2=CC(=NC(=N2)SC(C3=CC=CC=C3)C(=O)O)C(F)(F)F
InChI
InChI=1S/C19H13F3N2O2S/c20-19(21,22)15-11-14(12-7-3-1-4-8-12)23-18(24-15)27-16(17(25)26)13-9-5-2-6-10-13/h1-11,16H,(H,25,26)
InChIKey
AQEVAFZLDGPQFC-UHFFFAOYSA-N
Compound name
2-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.06497 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.07225 185.7
[M+Na]+ 413.05419 193.1
[M-H]- 389.05769 187.4
[M+NH4]+ 408.09879 193.4
[M+K]+ 429.02813 185.8
[M+H-H2O]+ 373.06223 173.4
[M+HCOO]- 435.06317 194.4
[M+CH3COO]- 449.07882 214.3
[M+Na-2H]- 411.03964 186.3
[M]+ 390.06442 183.2
[M]- 390.06552 183.2
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.