CID 482458

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

Structural Information

Molecular Formula
C17H12ClN4O3S
SMILES
C1=CC=C2C(=C1)NC(=N2)SCC(=O)C3=[N+](NOC3=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C17H11ClN4O3S/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
DSSOELNBJBEROW-UHFFFAOYSA-O
Compound name
4-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-3-(4-chlorophenyl)-2H-oxadiazol-3-ium-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.03186 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.03914 185.5
[M+Na]+ 410.02108 197.4
[M-H]- 386.02458 191.6
[M+NH4]+ 405.06568 194.9
[M+K]+ 425.99502 185.2
[M+H-H2O]+ 370.02912 180.4
[M+HCOO]- 432.03006 194.1
[M+CH3COO]- 446.04571 195.4
[M+Na-2H]- 408.00653 187.5
[M]+ 387.03131 190.6
[M]- 387.03241 190.6
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.