CID 2060625

129544-93-0

Structural Information

Molecular Formula
C23H18BrN3O2S
SMILES
C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)C3=CC=C(C=C3)Br)COC4=CC=CC=C4
InChI
InChI=1S/C23H18BrN3O2S/c24-18-13-11-17(12-14-18)21(28)16-30-23-26-25-22(15-29-20-9-5-2-6-10-20)27(23)19-7-3-1-4-8-19/h1-14H,15-16H2
InChIKey
OEYXHVPUMBWEOD-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.0303 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.03758 195.7
[M+Na]+ 502.01952 206.7
[M-H]- 478.02302 207.3
[M+NH4]+ 497.06412 205.7
[M+K]+ 517.99346 193.2
[M+H-H2O]+ 462.02756 192.8
[M+HCOO]- 524.02850 209.7
[M+CH3COO]- 538.04415 206.8
[M+Na-2H]- 500.00497 197.3
[M]+ 479.02975 218.2
[M]- 479.03085 218.2
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.