CID 45051078

853317-62-1

Structural Information

Molecular Formula
C29H25BrN2O3
SMILES
CCOC(=O)C1=C2N(C3=C(N2C(=C1)C(=O)C4=CC=C(C=C4)Br)C=C(C(=C3)C)C)CC5=CC=CC=C5
InChI
InChI=1S/C29H25BrN2O3/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
OCKYFWSAQPNPNG-UHFFFAOYSA-N
Compound name
ethyl 4-benzyl-1-(4-bromobenzoyl)-6,7-dimethylpyrrolo[1,2-a]benzimidazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.10486 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.11214 227.1
[M+Na]+ 551.09408 239.4
[M-H]- 527.09758 239.9
[M+NH4]+ 546.13868 239.8
[M+K]+ 567.06802 227.0
[M+H-H2O]+ 511.10212 224.4
[M+HCOO]- 573.10306 244.7
[M+CH3COO]- 587.11871 237.9
[M+Na-2H]- 549.07953 224.4
[M]+ 528.10431 252.9
[M]- 528.10541 252.9
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.