CID 89792952

A-110

Structural Information

Molecular Formula
C21H19F3N2O4S
SMILES
CCOC(=O)CN1C(=CC(=N1)C(F)(F)F)C2=CC=C(C=C2)C3=CC(=CC=C3)S(=O)(=O)C
InChI
InChI=1S/C21H19F3N2O4S/c1-3-30-20(27)13-26-18(12-19(25-26)21(22,23)24)15-9-7-14(8-10-15)16-5-4-6-17(11-16)31(2,28)29/h4-12H,3,13H2,1-2H3
InChIKey
ZUMNJDGBYXHASJ-UHFFFAOYSA-N
Compound name
ethyl 2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

9
References

188
Patents

452.10178 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.10906 203.8
[M+Na]+ 475.09100 213.0
[M-H]- 451.09450 208.1
[M+NH4]+ 470.13560 212.2
[M+K]+ 491.06494 207.2
[M+H-H2O]+ 435.09904 192.5
[M+HCOO]- 497.09998 214.3
[M+CH3COO]- 511.11563 226.4
[M+Na-2H]- 473.07645 202.2
[M]+ 452.10123 206.9
[M]- 452.10233 206.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe