CID 482470

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

Structural Information

Molecular Formula
C18H14ClN4O4S
SMILES
COC1=C(C=CC(=C1)Cl)[N+]2=C(C(=O)ON2)C(=O)CSC3=NC4=CC=CC=C4N3
InChI
InChI=1S/C18H13ClN4O4S/c1-26-15-8-10(19)6-7-13(15)23-16(17(25)27-22-23)14(24)9-28-18-20-11-4-2-3-5-12(11)21-18/h2-8H,9H2,1H3,(H-,20,21,22,24,25)/p+1
InChIKey
LEWLVVWJSRIBRM-UHFFFAOYSA-O
Compound name
4-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-3-(4-chloro-2-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.04242 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.04970 193.1
[M+Na]+ 440.03164 204.8
[M-H]- 416.03514 199.4
[M+NH4]+ 435.07624 201.3
[M+K]+ 456.00558 193.2
[M+H-H2O]+ 400.03968 188.0
[M+HCOO]- 462.04062 201.5
[M+CH3COO]- 476.05627 207.6
[M+Na-2H]- 438.01709 194.3
[M]+ 417.04187 200.1
[M]- 417.04297 200.1
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.