CID 165901046

1-[4-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)phenyl]-5-(trifluoromethyl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C26H18F3N3O4
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC4=CC=C(C=C4)N5C(=C(C=N5)C(=O)O)C(F)(F)F
InChI
InChI=1S/C26H18F3N3O4/c27-26(28,29)23-21(24(33)34)13-30-32(23)16-11-9-15(10-12-16)31-25(35)36-14-22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22/h1-13,22H,14H2,(H,31,35)(H,33,34)
InChIKey
RDAITZRLSGKIGT-UHFFFAOYSA-N
Compound name
1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.12494 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.13222 210.8
[M+Na]+ 516.11416 219.5
[M+NH4]+ 511.15876 213.8
[M+K]+ 532.08810 217.8
[M-H]- 492.11766 210.0
[M+Na-2H]- 514.09961 214.1
[M]+ 493.12439 211.4
[M]- 493.12549 211.4
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.