CID 6481939

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

Structural Information

Molecular Formula
C20H23ClN4O2S2
SMILES
C1CCCN(CC1)CC#CCSC2=NN=C(S2)NC(=O)COC3=CC=C(C=C3)Cl
InChI
InChI=1S/C20H23ClN4O2S2/c21-16-7-9-17(10-8-16)27-15-18(26)22-19-23-24-20(29-19)28-14-6-5-13-25-11-3-1-2-4-12-25/h7-10H,1-4,11-15H2,(H,22,23,26)
InChIKey
XQQYZNMGYRYAPG-UHFFFAOYSA-N
Compound name
N-[5-[4-(azepan-1-yl)but-2-ynylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-chlorophenoxy)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.0951 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.10238 204.8
[M+Na]+ 473.08432 210.9
[M-H]- 449.08782 207.7
[M+NH4]+ 468.12892 210.9
[M+K]+ 489.05826 207.5
[M+H-H2O]+ 433.09236 188.6
[M+HCOO]- 495.09330 203.2
[M+CH3COO]- 509.10895 209.0
[M+Na-2H]- 471.06977 199.2
[M]+ 450.09455 198.5
[M]- 450.09565 198.5
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.