CID 16372983

920829-44-3

Structural Information

Molecular Formula
C23H24N6OS
SMILES
CC1=CC=C(C=C1)C2=NOC(=N2)CSC3=NN=C(N3C4=CC=C(C=C4)C)N5CCCC5
InChI
InChI=1S/C23H24N6OS/c1-16-5-9-18(10-6-16)21-24-20(30-27-21)15-31-23-26-25-22(28-13-3-4-14-28)29(23)19-11-7-17(2)8-12-19/h5-12H,3-4,13-15H2,1-2H3
InChIKey
RZEQKCPCRTWBBM-UHFFFAOYSA-N
Compound name
3-(4-methylphenyl)-5-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

432.17322 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.18050 197.8
[M+Na]+ 455.16244 213.9
[M+NH4]+ 450.20704 204.2
[M+K]+ 471.13638 210.0
[M-H]- 431.16594 205.7
[M+Na-2H]- 453.14789 207.4
[M]+ 432.17267 202.9
[M]- 432.17377 202.9
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

patents stripe