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 167.7
[M+Na]+ 531.94128 179.2
[M-H]- 507.94478 176.2
[M+NH4]+ 526.98588 178.4
[M+K]+ 547.91522 162.2
[M+H-H2O]+ 491.94932 174.4
[M+HCOO]- 553.95026 178.1
[M+CH3COO]- 567.96591 179.5
[M+Na-2H]- 529.92673 170.8
[M]+ 508.95151 205.2
[M]- 508.95261 205.2
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.