CID 4076451

302913-05-9

Structural Information

Molecular Formula
C29H21BrN2O3
SMILES
CCOC(=O)C1=C2C=C(N=CN2C(=C1)C(=O)C3=CC=C(C=C3)Br)C4=CC=C(C=C4)C5=CC=CC=C5
InChI
InChI=1S/C29H21BrN2O3/c1-2-35-29(34)24-16-27(28(33)22-12-14-23(30)15-13-22)32-18-31-25(17-26(24)32)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-18H,2H2,1H3
InChIKey
FUFQKSIBLJQVBN-UHFFFAOYSA-N
Compound name
ethyl 7-(4-bromobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.07355 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.08083 222.5
[M+Na]+ 547.06277 232.2
[M-H]- 523.06627 235.8
[M+NH4]+ 542.10737 231.3
[M+K]+ 563.03671 219.6
[M+H-H2O]+ 507.07081 217.8
[M+HCOO]- 569.07175 239.2
[M+CH3COO]- 583.08740 232.2
[M+Na-2H]- 545.04822 222.6
[M]+ 524.07300 243.9
[M]- 524.07410 243.9
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.