CID 13507450

Brn 5642462

Structural Information

Molecular Formula
C18H21N5O2S
SMILES
CC1=NC2=CC=CC=C2C(=N1)OCC3=NN(C(=S)O3)CN4CCCCC4
InChI
InChI=1S/C18H21N5O2S/c1-13-19-15-8-4-3-7-14(15)17(20-13)24-11-16-21-23(18(26)25-16)12-22-9-5-2-6-10-22/h3-4,7-8H,2,5-6,9-12H2,1H3
InChIKey
OGHGDBBQUFHSTK-UHFFFAOYSA-N
Compound name
5-[(2-methylquinazolin-4-yl)oxymethyl]-3-(piperidin-1-ylmethyl)-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.1416 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.14888 187.2
[M+Na]+ 394.13082 197.4
[M-H]- 370.13432 192.3
[M+NH4]+ 389.17542 194.7
[M+K]+ 410.10476 191.4
[M+H-H2O]+ 354.13886 176.4
[M+HCOO]- 416.13980 197.6
[M+CH3COO]- 430.15545 196.3
[M+Na-2H]- 392.11627 187.6
[M]+ 371.14105 190.6
[M]- 371.14215 190.6
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.