CID 35278396

Km-819

Structural Information

Molecular Formula
C20H20BrN3OS
SMILES
CC1=C(C(=NN1CC2=CC=C(C=C2)Br)C)NC(=O)CSC3=CC=CC=C3
InChI
InChI=1S/C20H20BrN3OS/c1-14-20(22-19(25)13-26-18-6-4-3-5-7-18)15(2)24(23-14)12-16-8-10-17(21)11-9-16/h3-11H,12-13H2,1-2H3,(H,22,25)
InChIKey
ZUZXCJZLFRPFBD-UHFFFAOYSA-N
Compound name
N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-phenylsulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

429.05106 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.05834 185.9
[M+Na]+ 452.04028 197.3
[M-H]- 428.04378 196.1
[M+NH4]+ 447.08488 199.7
[M+K]+ 468.01422 183.2
[M+H-H2O]+ 412.04832 183.5
[M+HCOO]- 474.04926 201.4
[M+CH3COO]- 488.06491 198.0
[M+Na-2H]- 450.02573 186.6
[M]+ 429.05051 208.1
[M]- 429.05161 208.1
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.