CID 4341267

302912-74-9

Structural Information

Molecular Formula
C23H16BrFN2O3
SMILES
CCOC(=O)C1=C2C=C(N=CN2C(=C1)C(=O)C3=CC=C(C=C3)F)C4=CC=C(C=C4)Br
InChI
InChI=1S/C23H16BrFN2O3/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
UOZKDFGGELNIQT-UHFFFAOYSA-N
Compound name
ethyl 3-(4-bromophenyl)-7-(4-fluorobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.03284 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.04012 203.9
[M+Na]+ 489.02206 215.9
[M-H]- 465.02556 213.9
[M+NH4]+ 484.06666 216.0
[M+K]+ 504.99600 203.2
[M+H-H2O]+ 449.03010 199.8
[M+HCOO]- 511.03104 221.0
[M+CH3COO]- 525.04669 215.2
[M+Na-2H]- 487.00751 204.8
[M]+ 466.03229 225.8
[M]- 466.03339 225.8
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.