CID 5181298

10180-08-2

Structural Information

Molecular Formula
C23H20N2O3
SMILES
COC1=CC=C(C=C1)C2CC(=NN2C3=CC=C(C=C3)C(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C23H20N2O3/c1-28-20-13-9-17(10-14-20)22-15-21(16-5-3-2-4-6-16)24-25(22)19-11-7-18(8-12-19)23(26)27/h2-14,22H,15H2,1H3,(H,26,27)
InChIKey
JEJBPHYWZWXQDE-UHFFFAOYSA-N
Compound name
4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

372.1474 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.15468 189.0
[M+Na]+ 395.13662 195.6
[M-H]- 371.14012 198.1
[M+NH4]+ 390.18122 198.4
[M+K]+ 411.11056 189.5
[M+H-H2O]+ 355.14466 177.8
[M+HCOO]- 417.14560 207.6
[M+CH3COO]- 431.16125 198.4
[M+Na-2H]- 393.12207 188.7
[M]+ 372.14685 188.6
[M]- 372.14795 188.6
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

patents stripe