CID 1890786

618413-34-6

Structural Information

Molecular Formula
C17H17BrN4O2S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2)Br)C)C3=CC=CO3
InChI
InChI=1S/C17H17BrN4O2S/c1-3-22-16(14-5-4-8-24-14)20-21-17(22)25-10-15(23)19-13-7-6-12(18)9-11(13)2/h4-9H,3,10H2,1-2H3,(H,19,23)
InChIKey
UIZSCAQAGXHHEB-UHFFFAOYSA-N
Compound name
N-(4-bromo-2-methylphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.02557 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.03285 185.8
[M+Na]+ 443.01479 189.5
[M+NH4]+ 438.05939 188.7
[M+K]+ 458.98873 190.8
[M-H]- 419.01829 189.0
[M+Na-2H]- 441.00024 189.1
[M]+ 420.02502 186.5
[M]- 420.02612 186.5
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.