CID 1386575

477332-62-0

Structural Information

Molecular Formula
C15H12BrN5OS
SMILES
C1=CC(=CN=C1)C2=NN=C(N2C3=CC=C(C=C3)Br)SCC(=O)N
InChI
InChI=1S/C15H12BrN5OS/c16-11-3-5-12(6-4-11)21-14(10-2-1-7-18-8-10)19-20-15(21)23-9-13(17)22/h1-8H,9H2,(H2,17,22)
InChIKey
NNLJGFWTDLMBNJ-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.9946 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.00188 171.5
[M+Na]+ 411.98382 175.8
[M+NH4]+ 407.02842 174.7
[M+K]+ 427.95776 175.6
[M-H]- 387.98732 173.8
[M+Na-2H]- 409.96927 176.9
[M]+ 388.99405 171.9
[M]- 388.99515 171.9
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.