CID 1982578

556807-23-9

Structural Information

Molecular Formula
C16H15BrN4OS2
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC(=CC=C2)Br)C3=CC=CS3
InChI
InChI=1S/C16H15BrN4OS2/c1-2-21-15(13-7-4-8-23-13)19-20-16(21)24-10-14(22)18-12-6-3-5-11(17)9-12/h3-9H,2,10H2,1H3,(H,18,22)
InChIKey
FHXJHPONFFDBJR-UHFFFAOYSA-N
Compound name
N-(3-bromophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.98706 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.99434 170.0
[M+Na]+ 444.97628 184.9
[M-H]- 420.97978 180.5
[M+NH4]+ 440.02088 185.7
[M+K]+ 460.95022 171.0
[M+H-H2O]+ 404.98432 169.7
[M+HCOO]- 466.98526 183.6
[M+CH3COO]- 481.00091 183.8
[M+Na-2H]- 442.96173 171.1
[M]+ 421.98651 194.3
[M]- 421.98761 194.3
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.