CID 25181321

5-[1-(4-methoxyphenyl)-1h-benzimidazol-6-yl]-1,3,4-oxadiazole-2(3h)-thione

Structural Information

Molecular Formula
C16H12N4O2S
SMILES
COC1=CC=C(C=C1)N2C=NC3=C2C=C(C=C3)C4=NNC(=S)O4
InChI
InChI=1S/C16H12N4O2S/c1-21-12-5-3-11(4-6-12)20-9-17-13-7-2-10(8-14(13)20)15-18-19-16(23)22-15/h2-9H,1H3,(H,19,23)
InChIKey
QBVJMUOTMRYUKR-UHFFFAOYSA-N
Compound name
5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

8
Patents

324.06808 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.07536 172.0
[M+Na]+ 347.05730 186.0
[M-H]- 323.06080 179.5
[M+NH4]+ 342.10190 184.7
[M+K]+ 363.03124 180.2
[M+H-H2O]+ 307.06534 164.3
[M+HCOO]- 369.06628 188.4
[M+CH3COO]- 383.08193 184.3
[M+Na-2H]- 345.04275 173.1
[M]+ 324.06753 178.2
[M]- 324.06863 178.2
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