CID 482454

Akos005250402

Structural Information

Molecular Formula
C18H15N4O4S
SMILES
COC1=CC=C(C=C1)[N+]2=C(C(=O)ON2)C(=O)CSC3=NC4=CC=CC=C4N3
InChI
InChI=1S/C18H14N4O4S/c1-25-12-8-6-11(7-9-12)22-16(17(24)26-21-22)15(23)10-27-18-19-13-4-2-3-5-14(13)20-18/h2-9H,10H2,1H3,(H-,19,20,21,23,24)/p+1
InChIKey
HZDZHLUYOHQNKI-UHFFFAOYSA-O
Compound name
4-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.0814 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.08868 186.7
[M+Na]+ 406.07062 197.4
[M-H]- 382.07412 193.0
[M+NH4]+ 401.11522 195.3
[M+K]+ 422.04456 186.5
[M+H-H2O]+ 366.07866 181.3
[M+HCOO]- 428.07960 199.9
[M+CH3COO]- 442.09525 202.9
[M+Na-2H]- 404.05607 189.1
[M]+ 383.08085 191.4
[M]- 383.08195 191.4
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.