CID 482472

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

Structural Information

Molecular Formula
C17H11ClFN4O3S
SMILES
C1=CC=C2C(=C1)NC(=N2)SCC(=O)C3=[N+](NOC3=O)C4=CC(=C(C=C4)Cl)F
InChI
InChI=1S/C17H10ClFN4O3S/c18-10-6-5-9(7-11(10)19)23-15(16(25)26-22-23)14(24)8-27-17-20-12-3-1-2-4-13(12)21-17/h1-7H,8H2,(H-,20,21,22,24,25)/p+1
InChIKey
CDBVGDJMWMGGOM-UHFFFAOYSA-O
Compound name
4-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-3-(4-chloro-3-fluorophenyl)-2H-oxadiazol-3-ium-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.02243 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.02971 187.6
[M+Na]+ 428.01165 200.3
[M-H]- 404.01515 192.7
[M+NH4]+ 423.05625 196.5
[M+K]+ 443.98559 187.6
[M+H-H2O]+ 388.01969 181.9
[M+HCOO]- 450.02063 195.2
[M+CH3COO]- 464.03628 197.3
[M+Na-2H]- 425.99710 188.5
[M]+ 405.02188 192.3
[M]- 405.02298 192.3
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.