CID 482462

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

Structural Information

Molecular Formula
C17H12BrN4O3S
SMILES
C1=CC=C2C(=C1)NC(=N2)SCC(=O)C3=[N+](NOC3=O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C17H11BrN4O3S/c18-10-5-7-11(8-6-10)22-15(16(24)25-21-22)14(23)9-26-17-19-12-3-1-2-4-13(12)20-17/h1-8H,9H2,(H-,19,20,21,23,24)/p+1
InChIKey
PLJYVPSTXYRXDU-UHFFFAOYSA-O
Compound name
4-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-3-(4-bromophenyl)-2H-oxadiazol-3-ium-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.98135 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.98863 181.5
[M+Na]+ 453.97057 195.7
[M-H]- 429.97407 190.5
[M+NH4]+ 449.01517 192.9
[M+K]+ 469.94451 178.3
[M+H-H2O]+ 413.97861 183.8
[M+HCOO]- 475.97955 193.7
[M+CH3COO]- 489.99520 193.7
[M+Na-2H]- 451.95602 186.1
[M]+ 430.98080 203.5
[M]- 430.98190 203.5
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.