CID 3438776

Ethyl 7-(4-bromobenzoyl)-3-(4-bromophenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate

Structural Information

Molecular Formula
C23H16Br2N2O3
SMILES
CCOC(=O)C1=C2C=C(N=CN2C(=C1)C(=O)C3=CC=C(C=C3)Br)C4=CC=C(C=C4)Br
InChI
InChI=1S/C23H16Br2N2O3/c1-2-30-23(29)18-11-21(22(28)15-5-9-17(25)10-6-15)27-13-26-19(12-20(18)27)14-3-7-16(24)8-4-14/h3-13H,2H2,1H3
InChIKey
NBZSHCHDNVRHOI-UHFFFAOYSA-N
Compound name
ethyl 7-(4-bromobenzoyl)-3-(4-bromophenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.95276 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.96004 194.8
[M+Na]+ 548.94198 204.6
[M-H]- 524.94548 205.3
[M+NH4]+ 543.98658 206.3
[M+K]+ 564.91592 190.4
[M+H-H2O]+ 508.95002 201.1
[M+HCOO]- 570.95096 208.2
[M+CH3COO]- 584.96661 205.7
[M+Na-2H]- 546.92743 196.7
[M]+ 525.95221 232.0
[M]- 525.95331 232.0
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.