CID 4448071

302912-81-8

Structural Information

Molecular Formula
C25H22N2O4
SMILES
CCOC(=O)C1=C2C=C(N=CN2C(=C1)C(=O)C3=CC=C(C=C3)C)C4=CC=CC=C4OC
InChI
InChI=1S/C25H22N2O4/c1-4-31-25(29)19-13-22(24(28)17-11-9-16(2)10-12-17)27-15-26-20(14-21(19)27)18-7-5-6-8-23(18)30-3/h5-15H,4H2,1-3H3
InChIKey
FQCHJPDSLWPMIG-UHFFFAOYSA-N
Compound name
ethyl 3-(2-methoxyphenyl)-7-(4-methylbenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.15796 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.16524 201.1
[M+Na]+ 437.14718 209.9
[M-H]- 413.15068 210.1
[M+NH4]+ 432.19178 211.1
[M+K]+ 453.12112 204.6
[M+H-H2O]+ 397.15522 190.1
[M+HCOO]- 459.15616 221.0
[M+CH3COO]- 473.17181 226.9
[M+Na-2H]- 435.13263 200.9
[M]+ 414.15741 207.7
[M]- 414.15851 207.7
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.