CID 146049104

2411250-33-2

Structural Information

Molecular Formula
C21H16F3N3O4
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC4=CN(N=C4C(=O)O)CC(F)(F)F
InChI
InChI=1S/C21H16F3N3O4/c22-21(23,24)11-27-9-17(18(26-27)19(28)29)25-20(30)31-10-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-9,16H,10-11H2,(H,25,30)(H,28,29)
InChIKey
CEVBMOXYTPCPLX-UHFFFAOYSA-N
Compound name
4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.10928 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.11656 194.7
[M+Na]+ 454.09850 201.5
[M+NH4]+ 449.14310 197.4
[M+K]+ 470.07244 201.1
[M-H]- 430.10200 191.2
[M+Na-2H]- 452.08395 195.8
[M]+ 431.10873 194.1
[M]- 431.10983 194.1
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.