CID 482464

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

Structural Information

Molecular Formula
C19H17N4O3S
SMILES
CC1=C(C=C(C=C1)[N+]2=C(C(=O)ON2)C(=O)CSC3=NC4=CC=CC=C4N3)C
InChI
InChI=1S/C19H16N4O3S/c1-11-7-8-13(9-12(11)2)23-17(18(25)26-22-23)16(24)10-27-19-20-14-5-3-4-6-15(14)21-19/h3-9H,10H2,1-2H3,(H-,20,21,22,24,25)/p+1
InChIKey
VYJAKQKWUZKPCU-UHFFFAOYSA-O
Compound name
4-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-3-(3,4-dimethylphenyl)-2H-oxadiazol-3-ium-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.10214 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.10942 189.2
[M+Na]+ 404.09136 200.8
[M-H]- 380.09486 195.7
[M+NH4]+ 399.13596 198.3
[M+K]+ 420.06530 188.9
[M+H-H2O]+ 364.09940 184.0
[M+HCOO]- 426.10034 201.9
[M+CH3COO]- 440.11599 204.8
[M+Na-2H]- 402.07681 190.1
[M]+ 381.10159 193.4
[M]- 381.10269 193.4
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.