CID 4381954

Ethyl 3-(4-bromophenyl)-7-(thiophene-2-carbonyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate

Structural Information

Molecular Formula
C21H15BrN2O3S
SMILES
CCOC(=O)C1=C2C=C(N=CN2C(=C1)C(=O)C3=CC=CS3)C4=CC=C(C=C4)Br
InChI
InChI=1S/C21H15BrN2O3S/c1-2-27-21(26)15-10-18(20(25)19-4-3-9-28-19)24-12-23-16(11-17(15)24)13-5-7-14(22)8-6-13/h3-12H,2H2,1H3
InChIKey
TWGXQSOFRILDPX-UHFFFAOYSA-N
Compound name
ethyl 3-(4-bromophenyl)-7-(thiophene-2-carbonyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

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References

0
Patents

453.9987 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.00598 189.7
[M+Na]+ 476.98792 194.5
[M+NH4]+ 472.03252 193.5
[M+K]+ 492.96186 195.0
[M-H]- 452.99142 192.4
[M+Na-2H]- 474.97337 194.0
[M]+ 453.99815 190.5
[M]- 453.99925 190.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.