CID 49767583

2-[[3-(4-chlorobenzoyl)-[1,2,4]triazolo[1,5-a]benzimidazol-2-yl]sulfanyl]-1-phenyl-ethanone

Structural Information

Molecular Formula
C23H15ClN4O2S
SMILES
C1=CC=C(C=C1)C(=O)CSC2=NN3C4=CC=CC=C4N=C3N2C(=O)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C23H15ClN4O2S/c24-17-12-10-16(11-13-17)21(30)27-22-25-18-8-4-5-9-19(18)28(22)26-23(27)31-14-20(29)15-6-2-1-3-7-15/h1-13H,14H2
InChIKey
HAOWADGXRRBRGR-UHFFFAOYSA-N
Compound name
2-[[3-(4-chlorobenzoyl)-[1,2,4]triazolo[1,5-a]benzimidazol-2-yl]sulfanyl]-1-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

446.06042 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.06770 204.2
[M+Na]+ 469.04964 217.1
[M-H]- 445.05314 212.9
[M+NH4]+ 464.09424 215.1
[M+K]+ 485.02358 209.0
[M+H-H2O]+ 429.05768 195.1
[M+HCOO]- 491.05862 214.9
[M+CH3COO]- 505.07427 214.2
[M+Na-2H]- 467.03509 203.6
[M]+ 446.05987 214.2
[M]- 446.06097 214.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.