CID 16339809

920941-31-7

Structural Information

Molecular Formula
C23H24N6O2S
SMILES
CC1=CC(=CC=C1)N2C(=NN=C2SCC3=NC(=NO3)C4=CC=CC=C4C)N5CCOCC5
InChI
InChI=1S/C23H24N6O2S/c1-16-6-5-8-18(14-16)29-22(28-10-12-30-13-11-28)25-26-23(29)32-15-20-24-21(27-31-20)19-9-4-3-7-17(19)2/h3-9,14H,10-13,15H2,1-2H3
InChIKey
BKKOPIOQVNLSPI-UHFFFAOYSA-N
Compound name
4-[4-(3-methylphenyl)-5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.16815 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.17543 205.1
[M+Na]+ 471.15737 215.4
[M-H]- 447.16087 215.7
[M+NH4]+ 466.20197 207.5
[M+K]+ 487.13131 209.7
[M+H-H2O]+ 431.16541 193.9
[M+HCOO]- 493.16635 215.4
[M+CH3COO]- 507.18200 213.4
[M+Na-2H]- 469.14282 200.1
[M]+ 448.16760 209.1
[M]- 448.16870 209.1
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.