CID 16073044

Chembl212722

Structural Information

Molecular Formula
C18H17BrN4OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC(=CC=C3)Br)C
InChI
InChI=1S/C18H17BrN4OS/c1-12-6-8-16(9-7-12)23-13(2)21-22-18(23)25-11-17(24)20-15-5-3-4-14(19)10-15/h3-10H,11H2,1-2H3,(H,20,24)
InChIKey
PFBXBOUKFJZEQV-UHFFFAOYSA-N
Compound name
N-(3-bromophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

416.03064 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.03792 179.2
[M+Na]+ 439.01986 191.6
[M-H]- 415.02336 188.6
[M+NH4]+ 434.06446 192.4
[M+K]+ 454.99380 177.6
[M+H-H2O]+ 399.02790 176.8
[M+HCOO]- 461.02884 194.3
[M+CH3COO]- 475.04449 191.7
[M+Na-2H]- 437.00531 181.1
[M]+ 416.03009 201.3
[M]- 416.03119 201.3
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

No patent data available for this compound.