CID 6481940

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

Structural Information

Molecular Formula
C21H25ClN4O2S2
SMILES
C1CCCN(CCC1)CC#CCSC2=NN=C(S2)NC(=O)COC3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H25ClN4O2S2/c22-17-8-10-18(11-9-17)28-16-19(27)23-20-24-25-21(30-20)29-15-7-6-14-26-12-4-2-1-3-5-13-26/h8-11H,1-5,12-16H2,(H,23,24,27)
InChIKey
FCUXGUVABPPINU-UHFFFAOYSA-N
Compound name
N-[5-[4-(azocan-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

464.11075 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.11803 176.9
[M+Na]+ 487.09997 181.6
[M-H]- 463.10347 178.1
[M+NH4]+ 482.14457 180.0
[M+K]+ 503.07391 178.8
[M+H-H2O]+ 447.10801 169.4
[M+HCOO]- 509.10895 176.1
[M+CH3COO]- 523.12460 178.4
[M+Na-2H]- 485.08542 172.7
[M]+ 464.11020 175.0
[M]- 464.11130 175.0
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.