CID 3334527

539812-51-6

Structural Information

Molecular Formula
C23H25BrN4OS
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2CC=C)SCC(=O)NC3=CC=C(C=C3)Br
InChI
InChI=1S/C23H25BrN4OS/c1-5-14-28-21(16-6-8-17(9-7-16)23(2,3)4)26-27-22(28)30-15-20(29)25-19-12-10-18(24)11-13-19/h5-13H,1,14-15H2,2-4H3,(H,25,29)
InChIKey
QDMQGSKYRLIXAP-UHFFFAOYSA-N
Compound name
N-(4-bromophenyl)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.09326 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.10054 201.8
[M+Na]+ 507.08248 212.5
[M-H]- 483.08598 210.6
[M+NH4]+ 502.12708 212.3
[M+K]+ 523.05642 197.5
[M+H-H2O]+ 467.09052 199.0
[M+HCOO]- 529.09146 213.9
[M+CH3COO]- 543.10711 232.6
[M+Na-2H]- 505.06793 202.1
[M]+ 484.09271 224.1
[M]- 484.09381 224.1
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.