CID 5079461

618070-16-9

Structural Information

Molecular Formula
C27H23BrN2O5
SMILES
CCOC(=O)C1=C2C=C(N=CN2C(=C1C(=O)OCC)C(=O)C3=CC=C(C=C3)Br)C4=CC=C(C=C4)C
InChI
InChI=1S/C27H23BrN2O5/c1-4-34-26(32)22-21-14-20(17-8-6-16(3)7-9-17)29-15-30(21)24(23(22)27(33)35-5-2)25(31)18-10-12-19(28)13-11-18/h6-15H,4-5H2,1-3H3
InChIKey
QFFAHUJHTCKYSG-UHFFFAOYSA-N
Compound name
diethyl 7-(4-bromobenzoyl)-3-(4-methylphenyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.07904 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.08632 220.1
[M+Na]+ 557.06826 230.1
[M-H]- 533.07176 231.0
[M+NH4]+ 552.11286 229.3
[M+K]+ 573.04220 219.0
[M+H-H2O]+ 517.07630 216.1
[M+HCOO]- 579.07724 236.1
[M+CH3COO]- 593.09289 241.6
[M+Na-2H]- 555.05371 218.3
[M]+ 534.07849 245.5
[M]- 534.07959 245.5
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.