CID 5162517

302913-02-6

Structural Information

Molecular Formula
C29H21ClN2O3
SMILES
CCOC(=O)C1=C2C=C(N=CN2C(=C1)C(=O)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)C5=CC=CC=C5
InChI
InChI=1S/C29H21ClN2O3/c1-2-35-29(34)24-16-27(28(33)22-12-14-23(30)15-13-22)32-18-31-25(17-26(24)32)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-18H,2H2,1H3
InChIKey
PPFYGVCVCVQHNO-UHFFFAOYSA-N
Compound name
ethyl 7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.12408 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.13136 217.8
[M+Na]+ 503.11330 226.7
[M-H]- 479.11680 229.1
[M+NH4]+ 498.15790 225.2
[M+K]+ 519.08724 218.4
[M+H-H2O]+ 463.12134 205.4
[M+HCOO]- 525.12228 232.3
[M+CH3COO]- 539.13793 226.2
[M+Na-2H]- 501.09875 216.9
[M]+ 480.12353 223.9
[M]- 480.12463 223.9
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.