CID 4109223

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

Structural Information

Molecular Formula
C24H19N3O5
SMILES
CCOC(=O)C1=C2C=C(N=CN2C(=C1)C(=O)C3=CC(=CC=C3)[N+](=O)[O-])C4=CC=C(C=C4)C
InChI
InChI=1S/C24H19N3O5/c1-3-32-24(29)19-12-22(23(28)17-5-4-6-18(11-17)27(30)31)26-14-25-20(13-21(19)26)16-9-7-15(2)8-10-16/h4-14H,3H2,1-2H3
InChIKey
YREDKADEGIMWIN-UHFFFAOYSA-N
Compound name
ethyl 3-(4-methylphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.13248 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.13976 199.4
[M+Na]+ 452.12170 215.3
[M+NH4]+ 447.16630 204.9
[M+K]+ 468.09564 212.7
[M-H]- 428.12520 205.2
[M+Na-2H]- 450.10715 207.4
[M]+ 429.13193 203.2
[M]- 429.13303 203.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.