CID 6481933

N-[5-[4-(azepan-1-yl)but-2-ynylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenoxy-acetamide

Structural Information

Molecular Formula
C20H24N4O2S2
SMILES
C1CCCN(CC1)CC#CCSC2=NN=C(S2)NC(=O)COC3=CC=CC=C3
InChI
InChI=1S/C20H24N4O2S2/c25-18(16-26-17-10-4-3-5-11-17)21-19-22-23-20(28-19)27-15-9-8-14-24-12-6-1-2-7-13-24/h3-5,10-11H,1-2,6-7,12-16H2,(H,21,22,25)
InChIKey
ZECMTCLGOOKCSH-UHFFFAOYSA-N
Compound name
N-[5-[4-(azepan-1-yl)but-2-ynylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.13406 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.14134 200.5
[M+Na]+ 439.12328 204.8
[M-H]- 415.12678 203.1
[M+NH4]+ 434.16788 206.5
[M+K]+ 455.09722 202.1
[M+H-H2O]+ 399.13132 184.1
[M+HCOO]- 461.13226 202.6
[M+CH3COO]- 475.14791 204.6
[M+Na-2H]- 437.10873 195.4
[M]+ 416.13351 192.3
[M]- 416.13461 192.3
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.