CID 5278356

Chembl4642051

Structural Information

Molecular Formula
C21H16FN3O2
SMILES
C1=CC=C(C=C1)C2=CN(C=C2C3=NNC(=C3)C(=O)O)CC4=CC=C(C=C4)F
InChI
InChI=1S/C21H16FN3O2/c22-16-8-6-14(7-9-16)11-25-12-17(15-4-2-1-3-5-15)18(13-25)19-10-20(21(26)27)24-23-19/h1-10,12-13H,11H2,(H,23,24)(H,26,27)
InChIKey
UYBDGMZOPHQOFZ-UHFFFAOYSA-N
Compound name
3-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-1H-pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

361.12265 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.12993 181.8
[M+Na]+ 384.11187 190.9
[M-H]- 360.11537 188.6
[M+NH4]+ 379.15647 192.0
[M+K]+ 400.08581 183.2
[M+H-H2O]+ 344.11991 170.8
[M+HCOO]- 406.12085 200.9
[M+CH3COO]- 420.13650 191.7
[M+Na-2H]- 382.09732 180.7
[M]+ 361.12210 181.2
[M]- 361.12320 181.2
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

No patent data available for this compound.