CID 13507451

Brn 5649963

Structural Information

Molecular Formula
C18H22N6O2S
SMILES
CC1=NC2=CC=CC=C2C(=N1)OCC3=NN(C(=S)O3)CN4CCN(CC4)C
InChI
InChI=1S/C18H22N6O2S/c1-13-19-15-6-4-3-5-14(15)17(20-13)25-11-16-21-24(18(27)26-16)12-23-9-7-22(2)8-10-23/h3-6H,7-12H2,1-2H3
InChIKey
YIQHCMMORWPFQZ-UHFFFAOYSA-N
Compound name
3-[(4-methylpiperazin-1-yl)methyl]-5-[(2-methylquinazolin-4-yl)oxymethyl]-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.1525 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.15978 191.0
[M+Na]+ 409.14172 206.8
[M+NH4]+ 404.18632 196.7
[M+K]+ 425.11566 199.6
[M-H]- 385.14522 195.3
[M+Na-2H]- 407.12717 197.0
[M]+ 386.15195 195.0
[M]- 386.15305 195.0
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.