CID 394058

Nsc697176

Structural Information

Molecular Formula
C26H32N6O2S2
SMILES
C1=CC=C(C=C1)NCN2C(=S)OC(=N2)CCCCCCCCC3=NN(C(=S)O3)CNC4=CC=CC=C4
InChI
InChI=1S/C26H32N6O2S2/c35-25-31(19-27-21-13-7-5-8-14-21)29-23(33-25)17-11-3-1-2-4-12-18-24-30-32(26(36)34-24)20-28-22-15-9-6-10-16-22/h5-10,13-16,27-28H,1-4,11-12,17-20H2
InChIKey
WXHIZQAGNYLKPY-UHFFFAOYSA-N
Compound name
3-(anilinomethyl)-5-[8-[4-(anilinomethyl)-5-sulfanylidene-1,3,4-oxadiazol-2-yl]octyl]-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.2028 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.21008 221.4
[M+Na]+ 547.19202 230.7
[M-H]- 523.19552 231.3
[M+NH4]+ 542.23662 224.2
[M+K]+ 563.16596 222.5
[M+H-H2O]+ 507.20006 212.2
[M+HCOO]- 569.20100 234.3
[M+CH3COO]- 583.21665 228.9
[M+Na-2H]- 545.17747 218.8
[M]+ 524.20225 230.0
[M]- 524.20335 230.0
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.