CID 6481934

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

Structural Information

Molecular Formula
C21H26N4O2S2
SMILES
C1CCCN(CCC1)CC#CCSC2=NN=C(S2)NC(=O)COC3=CC=CC=C3
InChI
InChI=1S/C21H26N4O2S2/c26-19(17-27-18-11-5-4-6-12-18)22-20-23-24-21(29-20)28-16-10-9-15-25-13-7-2-1-3-8-14-25/h4-6,11-12H,1-3,7-8,13-17H2,(H,22,23,26)
InChIKey
FUASDXNMPXEIHL-UHFFFAOYSA-N
Compound name
N-[5-[4-(azocan-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

430.14972 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.15700 171.2
[M+Na]+ 453.13894 175.5
[M-H]- 429.14244 172.3
[M+NH4]+ 448.18354 174.4
[M+K]+ 469.11288 173.1
[M+H-H2O]+ 413.14698 163.6
[M+HCOO]- 475.14792 172.3
[M+CH3COO]- 489.16357 173.0
[M+Na-2H]- 451.12439 167.8
[M]+ 430.14917 168.6
[M]- 430.15027 168.6
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.