CID 6481945

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

Structural Information

Molecular Formula
C19H21N5O4S2
SMILES
C1CCN(CC1)CC#CCSC2=NN=C(S2)NC(=O)COC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C19H21N5O4S2/c25-17(14-28-16-8-6-15(7-9-16)24(26)27)20-18-21-22-19(30-18)29-13-5-4-12-23-10-2-1-3-11-23/h6-9H,1-3,10-14H2,(H,20,21,25)
InChIKey
XZYDEUQKQULVPP-UHFFFAOYSA-N
Compound name
2-(4-nitrophenoxy)-N-[5-(4-piperidin-1-ylbut-2-ynylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.1035 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.11078 205.2
[M+Na]+ 470.09272 209.4
[M-H]- 446.09622 206.9
[M+NH4]+ 465.13732 209.6
[M+K]+ 486.06666 199.0
[M+H-H2O]+ 430.10076 193.0
[M+HCOO]- 492.10170 208.1
[M+CH3COO]- 506.11735 222.5
[M+Na-2H]- 468.07817 203.8
[M]+ 447.10295 197.1
[M]- 447.10405 197.1
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.