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 213.2
[M+Na]+ 516.11416 220.5
[M-H]- 492.11766 218.4
[M+NH4]+ 511.15876 221.6
[M+K]+ 532.08810 214.2
[M+H-H2O]+ 476.12220 201.7
[M+HCOO]- 538.12314 226.7
[M+CH3COO]- 552.13879 220.3
[M+Na-2H]- 514.09961 212.0
[M]+ 493.12439 212.9
[M]- 493.12549 212.9
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.