CID 6481946

Acetamide, n-[5-[[4-(2,6-dimethyl-1-piperidinyl)-2-butynyl]thio]-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenoxy)-

Structural Information

Molecular Formula
C21H25N5O4S2
SMILES
CC1CCCC(N1CC#CCSC2=NN=C(S2)NC(=O)COC3=CC=C(C=C3)[N+](=O)[O-])C
InChI
InChI=1S/C21H25N5O4S2/c1-15-6-5-7-16(2)25(15)12-3-4-13-31-21-24-23-20(32-21)22-19(27)14-30-18-10-8-17(9-11-18)26(28)29/h8-11,15-16H,5-7,12-14H2,1-2H3,(H,22,23,27)
InChIKey
UBDMOSPQIBKBGK-UHFFFAOYSA-N
Compound name
N-[5-[4-(2,6-dimethylpiperidin-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

475.1348 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.14208 213.6
[M+Na]+ 498.12402 218.1
[M-H]- 474.12752 215.6
[M+NH4]+ 493.16862 217.4
[M+K]+ 514.09796 207.6
[M+H-H2O]+ 458.13206 201.6
[M+HCOO]- 520.13300 215.7
[M+CH3COO]- 534.14865 229.7
[M+Na-2H]- 496.10947 210.3
[M]+ 475.13425 206.8
[M]- 475.13535 206.8
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.