CID 11523386

Chembl206716

Structural Information

Molecular Formula
C21H18N2O2S
SMILES
COC1=CC=C(C=C1)C2CC(=NN2C(=O)C3=CC=CC=C3)C4=CC=CS4
InChI
InChI=1S/C21H18N2O2S/c1-25-17-11-9-15(10-12-17)19-14-18(20-8-5-13-26-20)22-23(19)21(24)16-6-3-2-4-7-16/h2-13,19H,14H2,1H3
InChIKey
RDGFXCNKHCLJGX-UHFFFAOYSA-N
Compound name
[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

362.1089 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.11618 186.2
[M+Na]+ 385.09812 194.7
[M-H]- 361.10162 197.6
[M+NH4]+ 380.14272 200.0
[M+K]+ 401.07206 189.3
[M+H-H2O]+ 345.10616 177.4
[M+HCOO]- 407.10710 203.6
[M+CH3COO]- 421.12275 197.2
[M+Na-2H]- 383.08357 182.6
[M]+ 362.10835 189.1
[M]- 362.10945 189.1
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