CID 6481947

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

Structural Information

Molecular Formula
C20H23N5O4S2
SMILES
C1CCCN(CC1)CC#CCSC2=NN=C(S2)NC(=O)COC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C20H23N5O4S2/c26-18(15-29-17-9-7-16(8-10-17)25(27)28)21-19-22-23-20(31-19)30-14-6-5-13-24-11-3-1-2-4-12-24/h7-10H,1-4,11-15H2,(H,21,22,26)
InChIKey
LUEGLHRIEAYBFZ-UHFFFAOYSA-N
Compound name
N-[5-[4-(azepan-1-yl)but-2-ynylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenoxy)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.11914 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.12642 214.6
[M+Na]+ 484.10836 216.4
[M-H]- 460.11186 217.1
[M+NH4]+ 479.15296 217.7
[M+K]+ 500.08230 211.4
[M+H-H2O]+ 444.11640 200.9
[M+HCOO]- 506.11734 216.8
[M+CH3COO]- 520.13299 224.6
[M+Na-2H]- 482.09381 211.2
[M]+ 461.11859 203.9
[M]- 461.11969 203.9
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.