CID 482450

3-p-tolyl-4-(2'-benzimidazolomercaptoacetyl)sydnone, inner salt

Structural Information

Molecular Formula
C18H15N4O3S
SMILES
CC1=CC=C(C=C1)[N+]2=C(C(=O)ON2)C(=O)CSC3=NC4=CC=CC=C4N3
InChI
InChI=1S/C18H14N4O3S/c1-11-6-8-12(9-7-11)22-16(17(24)25-21-22)15(23)10-26-18-19-13-4-2-3-5-14(13)20-18/h2-9H,10H2,1H3,(H-,19,20,21,23,24)/p+1
InChIKey
DPAZKDHSPMNAIG-UHFFFAOYSA-O
Compound name
4-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-3-(4-methylphenyl)-2H-oxadiazol-3-ium-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.0865 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.09378 184.0
[M+Na]+ 390.07572 195.3
[M-H]- 366.07922 190.3
[M+NH4]+ 385.12032 193.5
[M+K]+ 406.04966 183.6
[M+H-H2O]+ 350.08376 178.7
[M+HCOO]- 412.08470 197.1
[M+CH3COO]- 426.10035 200.8
[M+Na-2H]- 388.06117 186.1
[M]+ 367.08595 187.5
[M]- 367.08705 187.5
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.