CID 4249597

302912-69-2

Structural Information

Molecular Formula
C23H16BrClN2O3
SMILES
CCOC(=O)C1=C2C=C(N=CN2C(=C1)C(=O)C3=CC=C(C=C3)Cl)C4=CC(=CC=C4)Br
InChI
InChI=1S/C23H16BrClN2O3/c1-2-30-23(29)18-11-21(22(28)14-6-8-17(25)9-7-14)27-13-26-19(12-20(18)27)15-4-3-5-16(24)10-15/h3-13H,2H2,1H3
InChIKey
FVVJQDDJAAAZPB-UHFFFAOYSA-N
Compound name
ethyl 3-(3-bromophenyl)-7-(4-chlorobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.00327 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.01055 204.1
[M+Na]+ 504.99249 217.1
[M-H]- 480.99599 215.2
[M+NH4]+ 500.03709 216.6
[M+K]+ 520.96643 203.6
[M+H-H2O]+ 465.00053 201.3
[M+HCOO]- 527.00147 217.9
[M+CH3COO]- 541.01712 215.8
[M+Na-2H]- 502.97794 205.5
[M]+ 482.00272 229.2
[M]- 482.00382 229.2
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.