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 196.9
[M+Na]+ 454.09850 204.7
[M-H]- 430.10200 198.9
[M+NH4]+ 449.14310 208.4
[M+K]+ 470.07244 199.5
[M+H-H2O]+ 414.10654 186.8
[M+HCOO]- 476.10748 211.1
[M+CH3COO]- 490.12313 225.7
[M+Na-2H]- 452.08395 196.9
[M]+ 431.10873 197.1
[M]- 431.10983 197.1
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.