CID 1394622

2-{[4-allyl-5-(2-furyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(2,4,6-tribromophenyl)acetamide

Structural Information

Molecular Formula
C17H13Br3N4O2S
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2Br)Br)Br)C3=CC=CO3
InChI
InChI=1S/C17H13Br3N4O2S/c1-2-5-24-16(13-4-3-6-26-13)22-23-17(24)27-9-14(25)21-15-11(19)7-10(18)8-12(15)20/h2-4,6-8H,1,5,9H2,(H,21,25)
InChIKey
MMYAJEQVAHSHQR-UHFFFAOYSA-N
Compound name
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-tribromophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

573.83093 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.83821 161.6
[M+Na]+ 596.82015 170.8
[M-H]- 572.82365 170.1
[M+NH4]+ 591.86475 171.7
[M+K]+ 612.79409 156.4
[M+H-H2O]+ 556.82819 176.4
[M+HCOO]- 618.82913 169.9
[M+CH3COO]- 632.84478 172.1
[M+Na-2H]- 594.80560 163.7
[M]+ 573.83038 206.2
[M]- 573.83148 206.2
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.