CID 4109223

302913-68-4

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 202.4
[M+Na]+ 452.12170 208.8
[M-H]- 428.12520 211.4
[M+NH4]+ 447.16630 210.4
[M+K]+ 468.09564 199.9
[M+H-H2O]+ 412.12974 195.7
[M+HCOO]- 474.13068 223.1
[M+CH3COO]- 488.14633 223.1
[M+Na-2H]- 450.10715 205.2
[M]+ 429.13193 205.5
[M]- 429.13303 205.5
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.