CID 46886041

Chembl1089907

Structural Information

Molecular Formula
C24H22F3N3O2
SMILES
C1C2CC3CC1CC(C2)(C3)N4C5=C(C=C(C=C5)C(F)(F)F)N=C4C6=CC=C(C=C6)[N+](=O)[O-]
InChI
InChI=1S/C24H22F3N3O2/c25-24(26,27)18-3-6-21-20(10-18)28-22(17-1-4-19(5-2-17)30(31)32)29(21)23-11-14-7-15(12-23)9-16(8-14)13-23/h1-6,10,14-16H,7-9,11-13H2
InChIKey
RHSZNSNTDJNGCM-UHFFFAOYSA-N
Compound name
1-(1-adamantyl)-2-(4-nitrophenyl)-5-(trifluoromethyl)benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

441.1664 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.17368 193.2
[M+Na]+ 464.15562 195.2
[M-H]- 440.15912 189.7
[M+NH4]+ 459.20022 207.6
[M+K]+ 480.12956 184.7
[M+H-H2O]+ 424.16366 182.9
[M+HCOO]- 486.16460 194.5
[M+CH3COO]- 500.18025 230.6
[M+Na-2H]- 462.14107 202.1
[M]+ 441.16585 189.9
[M]- 441.16695 189.9
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.