CID 4183130

302912-89-6

Structural Information

Molecular Formula

C₂₄H₁₉BrN₂O₄

SMILES

CCOC(=O)C1=C2C=C(N=CN2C(=C1)C(=O)C3=CC=C(C=C3)Br)C4=CC=C(C=C4)OC

InChI

InChI=1S/C24H19BrN2O4/c1-3-31-24(29)19-12-22(23(28)16-4-8-17(25)9-5-16)27-14-26-20(13-21(19)27)15-6-10-18(30-2)11-7-15/h4-14H,3H2,1-2H3

InChIKey

VKXIOKRLTCLUAY-UHFFFAOYSA-N

Compound name

ethyl 7-(4-bromobenzoyl)-3-(4-methoxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 478.05283 Da
Monoisotopic Mass: 6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	479.060106	206.3
[M+Na]+	501.042048	217.4
[M-H]-	477.045554	217.4
[M+NH4]+	496.086653	217.8
[M+K]+	517.015988	205.9
[M+H-H2O]+	461.050090	202.8
[M+HCOO]-	523.051031	224.2
[M+CH3COO]-	537.066681	217.6
[M+Na-2H]-	499.027496	207.5
[M]+	478.05228142	230.6
[M]-	478.05337858	230.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.