CID 988000

302912-94-3

Structural Information

Molecular Formula

C₂₅H₂₁BrN₂O₅

SMILES

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

InChI

InChI=1S/C25H21BrN2O5/c1-4-33-25(30)18-12-21(24(29)15-5-8-17(26)9-6-15)28-14-27-19(13-20(18)28)16-7-10-22(31-2)23(11-16)32-3/h5-14H,4H2,1-3H3

InChIKey

OBMUTBOESGSFEI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 508.0634 Da
Monoisotopic Mass: 6.0
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]+	509.070676	212.8
[M+Na]+	531.052618	223.8
[M-H]-	507.056124	224.0
[M+NH4]+	526.097223	223.2
[M+K]+	547.026558	213.0
[M+H-H2O]+	491.060660	208.9
[M+HCOO]-	553.061601	230.3
[M+CH3COO]-	567.077251	236.6
[M+Na-2H]-	529.038066	213.0
[M]+	508.06285142	238.9
[M]-	508.06394858	238.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.