CID 482468

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

Structural Information

Molecular Formula
C18H14ClN4O3S
SMILES
CC1=C(C=C(C=C1)[N+]2=C(C(=O)ON2)C(=O)CSC3=NC4=CC=CC=C4N3)Cl
InChI
InChI=1S/C18H13ClN4O3S/c1-10-6-7-11(8-12(10)19)23-16(17(25)26-22-23)15(24)9-27-18-20-13-4-2-3-5-14(13)21-18/h2-8H,9H2,1H3,(H-,20,21,22,24,25)/p+1
InChIKey
AMJISWYLFZNNRD-UHFFFAOYSA-O
Compound name
4-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-3-(3-chloro-4-methylphenyl)-2H-oxadiazol-3-ium-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.04752 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.05480 190.8
[M+Na]+ 424.03674 203.0
[M-H]- 400.04024 197.0
[M+NH4]+ 419.08134 199.8
[M+K]+ 440.01068 190.6
[M+H-H2O]+ 384.04478 185.8
[M+HCOO]- 446.04572 199.0
[M+CH3COO]- 460.06137 200.5
[M+Na-2H]- 422.02219 191.6
[M]+ 401.04697 196.5
[M]- 401.04807 196.5
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.