CID 482448

Akos005250787

Structural Information

Molecular Formula
C17H13N4O3S
SMILES
C1=CC=C(C=C1)[N+]2=C(C(=O)ON2)C(=O)CSC3=NC4=CC=CC=C4N3
InChI
InChI=1S/C17H12N4O3S/c22-14(10-25-17-18-12-8-4-5-9-13(12)19-17)15-16(23)24-20-21(15)11-6-2-1-3-7-11/h1-9H,10H2,(H-,18,19,20,22,23)/p+1
InChIKey
QGZALRKJDUZDIP-UHFFFAOYSA-O
Compound name
4-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.07083 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.07811 178.7
[M+Na]+ 376.06005 189.7
[M-H]- 352.06355 184.8
[M+NH4]+ 371.10465 188.5
[M+K]+ 392.03399 178.3
[M+H-H2O]+ 336.06809 173.4
[M+HCOO]- 398.06903 192.3
[M+CH3COO]- 412.08468 188.9
[M+Na-2H]- 374.04550 182.1
[M]+ 353.07028 181.5
[M]- 353.07138 181.5
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.