CID 44216842

Cid44216842

Structural Information

Molecular Formula
C22H20BrN3O3S
SMILES
COC1=CC=CC(=C1)C2=NN(C(C2)C3=CC=C(C=C3)Br)C4=CC=C(C=C4)S(=O)(=O)N
InChI
InChI=1S/C22H20BrN3O3S/c1-29-19-4-2-3-16(13-19)21-14-22(15-5-7-17(23)8-6-15)26(25-21)18-9-11-20(12-10-18)30(24,27)28/h2-13,22H,14H2,1H3,(H2,24,27,28)
InChIKey
LPUYDLXQQMWRLR-UHFFFAOYSA-N
Compound name
4-[3-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

485.0409 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.04818 196.3
[M+Na]+ 508.03012 201.1
[M+NH4]+ 503.07472 199.5
[M+K]+ 524.00406 200.3
[M-H]- 484.03362 200.8
[M+Na-2H]- 506.01557 202.6
[M]+ 485.04035 197.6
[M]- 485.04145 197.6
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