CID 57101

Brn 5651922

Structural Information

Molecular Formula
C20H25N5O2S
SMILES
CCCC1=NC2=CC=CC=C2C(=N1)OCC3=NN(C(=S)O3)CN4CCCCC4
InChI
InChI=1S/C20H25N5O2S/c1-2-8-17-21-16-10-5-4-9-15(16)19(22-17)26-13-18-23-25(20(28)27-18)14-24-11-6-3-7-12-24/h4-5,9-10H,2-3,6-8,11-14H2,1H3
InChIKey
PJDRGJBWUANDBU-UHFFFAOYSA-N
Compound name
3-(piperidin-1-ylmethyl)-5-[(2-propylquinazolin-4-yl)oxymethyl]-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.17288 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.18016 195.3
[M+Na]+ 422.16210 204.6
[M-H]- 398.16560 200.0
[M+NH4]+ 417.20670 201.7
[M+K]+ 438.13604 198.2
[M+H-H2O]+ 382.17014 184.1
[M+HCOO]- 444.17108 205.1
[M+CH3COO]- 458.18673 203.5
[M+Na-2H]- 420.14755 194.8
[M]+ 399.17233 199.3
[M]- 399.17343 199.3
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.