CID 2019112

618415-71-7

Structural Information

Molecular Formula
C18H17Br2N5OS
SMILES
CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2Br)C)Br)C3=CC=CC=N3
InChI
InChI=1S/C18H17Br2N5OS/c1-3-25-17(14-6-4-5-7-21-14)23-24-18(25)27-10-15(26)22-16-12(19)8-11(2)9-13(16)20/h4-9H,3,10H2,1-2H3,(H,22,26)
InChIKey
ZOYCWERJUQFGMG-UHFFFAOYSA-N
Compound name
N-(2,6-dibromo-4-methylphenyl)-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

508.95206 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.95934 179.9
[M+Na]+ 531.94128 175.6
[M+NH4]+ 526.98588 180.4
[M+K]+ 547.91522 181.3
[M-H]- 507.94478 181.6
[M+Na-2H]- 529.92673 181.7
[M]+ 508.95151 178.9
[M]- 508.95261 178.9
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.