CID 3641270

302913-09-3

Structural Information

Molecular Formula
C29H21N3O5
SMILES
CCOC(=O)C1=C2C=C(N=CN2C(=C1)C(=O)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=C(C=C4)C5=CC=CC=C5
InChI
InChI=1S/C29H21N3O5/c1-2-37-29(34)24-16-27(28(33)22-12-14-23(15-13-22)32(35)36)31-18-30-25(17-26(24)31)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-18H,2H2,1H3
InChIKey
NQZUOOUETUUWOO-UHFFFAOYSA-N
Compound name
ethyl 7-(4-nitrobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.14813 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.15541 219.2
[M+Na]+ 514.13735 223.7
[M-H]- 490.14085 230.5
[M+NH4]+ 509.18195 223.5
[M+K]+ 530.11129 213.8
[M+H-H2O]+ 474.14539 210.3
[M+HCOO]- 536.14633 238.7
[M+CH3COO]- 550.16198 234.0
[M+Na-2H]- 512.12280 221.4
[M]+ 491.14758 220.8
[M]- 491.14868 220.8
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.