CID 11560600

Chembl204770

Structural Information

Molecular Formula
C22H19ClN2O2S
SMILES
COC1=CC=C(C=C1)C2CC(=NN2C(=O)CC3=CC=C(C=C3)Cl)C4=CC=CS4
InChI
InChI=1S/C22H19ClN2O2S/c1-27-18-10-6-16(7-11-18)20-14-19(21-3-2-12-28-21)24-25(20)22(26)13-15-4-8-17(23)9-5-15/h2-12,20H,13-14H2,1H3
InChIKey
DGSHQCJWXTVVLT-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-1-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

410.08557 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.09285 198.4
[M+Na]+ 433.07479 207.9
[M-H]- 409.07829 209.9
[M+NH4]+ 428.11939 211.4
[M+K]+ 449.04873 201.0
[M+H-H2O]+ 393.08283 189.8
[M+HCOO]- 455.08377 210.7
[M+CH3COO]- 469.09942 208.7
[M+Na-2H]- 431.06024 193.1
[M]+ 410.08502 204.2
[M]- 410.08612 204.2
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.