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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.