CID 24212683

853317-60-9

Structural Information

Molecular Formula
C29H25ClN2O3
SMILES
CCOC(=O)C1=C2N(C3=C(N2C(=C1)C(=O)C4=CC=C(C=C4)Cl)C=C(C(=C3)C)C)CC5=CC=CC=C5
InChI
InChI=1S/C29H25ClN2O3/c1-4-35-29(34)23-16-26(27(33)21-10-12-22(30)13-11-21)32-25-15-19(3)18(2)14-24(25)31(28(23)32)17-20-8-6-5-7-9-20/h5-16H,4,17H2,1-3H3
InChIKey
HPRIEPJNAXPFSL-UHFFFAOYSA-N
Compound name
ethyl 4-benzyl-1-(4-chlorobenzoyl)-6,7-dimethylpyrrolo[1,2-a]benzimidazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.15536 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.16264 222.0
[M+Na]+ 507.14458 233.5
[M-H]- 483.14808 232.8
[M+NH4]+ 502.18918 233.5
[M+K]+ 523.11852 225.4
[M+H-H2O]+ 467.15262 212.2
[M+HCOO]- 529.15356 237.4
[M+CH3COO]- 543.16921 231.6
[M+Na-2H]- 505.13003 218.0
[M]+ 484.15481 232.8
[M]- 484.15591 232.8
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.