CID 3526605

302912-92-1

Structural Information

Molecular Formula
C25H21FN2O5
SMILES
CCOC(=O)C1=C2C=C(N=CN2C(=C1)C(=O)C3=CC=C(C=C3)F)C4=CC(=C(C=C4)OC)OC
InChI
InChI=1S/C25H21FN2O5/c1-4-33-25(30)18-12-21(24(29)15-5-8-17(26)9-6-15)28-14-27-19(13-20(18)28)16-7-10-22(31-2)23(11-16)32-3/h5-14H,4H2,1-3H3
InChIKey
PBLCJRKGQXIAEW-UHFFFAOYSA-N
Compound name
ethyl 3-(3,4-dimethoxyphenyl)-7-(4-fluorobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.14346 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.15074 207.0
[M+Na]+ 471.13268 216.4
[M-H]- 447.13618 215.0
[M+NH4]+ 466.17728 215.7
[M+K]+ 487.10662 211.6
[M+H-H2O]+ 431.14072 195.1
[M+HCOO]- 493.14166 225.9
[M+CH3COO]- 507.15731 232.8
[M+Na-2H]- 469.11813 205.7
[M]+ 448.14291 214.5
[M]- 448.14401 214.5
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.