CID 156524

74822-64-3

Structural Information

Molecular Formula
C16H12N4OS
SMILES
C1=CC=C(C=C1)C2=NN=C(O2)SCC3=NC4=CC=CC=C4N3
InChI
InChI=1S/C16H12N4OS/c1-2-6-11(7-3-1)15-19-20-16(21-15)22-10-14-17-12-8-4-5-9-13(12)18-14/h1-9H,10H2,(H,17,18)
InChIKey
LZDXZPOBLINBEO-UHFFFAOYSA-N
Compound name
2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-phenyl-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

11
Patents

308.07318 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.08046 166.1
[M+Na]+ 331.06240 178.5
[M-H]- 307.06590 172.9
[M+NH4]+ 326.10700 179.2
[M+K]+ 347.03634 172.9
[M+H-H2O]+ 291.07044 158.0
[M+HCOO]- 353.07138 182.4
[M+CH3COO]- 367.08703 178.2
[M+Na-2H]- 329.04785 168.8
[M]+ 308.07263 170.9
[M]- 308.07373 170.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe