CID 11704267

Chembl206537

Structural Information

Molecular Formula
C20H15BrN2OS
SMILES
C1C(N(N=C1C2=CC=CS2)C(=O)C3=CC=CC=C3)C4=CC=C(C=C4)Br
InChI
InChI=1S/C20H15BrN2OS/c21-16-10-8-14(9-11-16)18-13-17(19-7-4-12-25-19)22-23(18)20(24)15-5-2-1-3-6-15/h1-12,18H,13H2
InChIKey
NZHZVMINARSATQ-UHFFFAOYSA-N
Compound name
[3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

410.00885 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.01613 183.8
[M+Na]+ 432.99807 196.2
[M-H]- 409.00157 197.7
[M+NH4]+ 428.04267 200.2
[M+K]+ 448.97201 183.8
[M+H-H2O]+ 393.00611 183.2
[M+HCOO]- 455.00705 199.8
[M+CH3COO]- 469.02270 197.1
[M+Na-2H]- 430.98352 182.8
[M]+ 410.00830 203.9
[M]- 410.00940 203.9
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.