CID 1890838

618414-83-8

Structural Information

Molecular Formula
C17H16BrN5OS
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)Br)C3=CC=CC=N3
InChI
InChI=1S/C17H16BrN5OS/c1-2-23-16(14-5-3-4-10-19-14)21-22-17(23)25-11-15(24)20-13-8-6-12(18)7-9-13/h3-10H,2,11H2,1H3,(H,20,24)
InChIKey
RWDLYTOVUHXMKX-UHFFFAOYSA-N
Compound name
N-(4-bromophenyl)-2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.02588 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.03316 176.1
[M+Na]+ 440.01510 188.2
[M-H]- 416.01860 184.2
[M+NH4]+ 435.05970 187.8
[M+K]+ 455.98904 174.3
[M+H-H2O]+ 400.02314 173.4
[M+HCOO]- 462.02408 190.5
[M+CH3COO]- 476.03973 188.1
[M+Na-2H]- 438.00055 179.4
[M]+ 417.02533 198.0
[M]- 417.02643 198.0
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.